Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure

Merkling, Patrick J.; Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique
doi:10.1063/1.1603719
Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure

Author: Merkling, Patrick J.; Ayala Espinar, Regla; Martínez Fernández, José Manuel; Rodríguez Pappalardo, Rafael; Sánchez Marcos, Enrique
Publisher: American Institute of Physics Publising LLC
Year: 2003
DOI: 10.1063/1.1603719
Source: https://idus.us.es/bitstreams/f05adf6c-4ee0-4cae-9a5e-0c7aaabe8ac0/download
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J
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NAL O
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C
AL
P
HY
S
I
C
S
VOLU
M
E 119, NU
M
B
E
R
13 1 O
C
TO
B
E
R
2003
66470021
-
9606/2003/119
(
13
)
/6647/8/$20.00
©
2003
A
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ic
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s
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P
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R
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W
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2016 14:53:39
e ac
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s
. Wa
ll
en e
a
l
.26
u
s
ed
m
o
l
ecu
l
a dyna
m
i
c
s s
i
m
u
l
a
i
on
s
o gene a
e
heo e
i
ca
l
EXA
FS
s
pec
a w
i
h
he p og a
m
F
E
FF
and
he e o
l
u
i
on a
s
a
unc
i
on o p e
ss
u e and
e
m
pe a
u e o EXA
FS
and XANE
S
s
pec
a wa
s
ana
l
yzed. D’Ange
l
oe
a
l
.27
s
ud
i
ed a
l
s
o EXA
FS
s
pec
a w
i
h
he p og a
m
GNXA
S
, and co
m
b
i
ned
M
D
s
i
m
u
l
a-
i
on e
s
u
l
s
w
i
h a
s
ho
ange
m
ode
l
d
i
s
i
bu
i
on ba
s
ed on
Ga
mm
a unc
i
on
s
o
ﬁ
he EXA
FS
s
pec
u
m
. Howe e ,
none o
he
m
ca
l
cu
l
a
ed
he b o
m
i
de XANE
S
s
pec
u
m
.
One o
he
m
o
s
co
mm
on a
ss
u
m
p
i
on
s m
ade
o ca
l
cu
l
a
e
XA
S
s
pec
a
i
s
o educe
he
s
y
s
e
m
o a
s
i
ng
l
e
s
uc
u e.
Ne e
he
l
e
ss
,
he con
i
bu
i
on o
m m
o
l
ecu
l
e
s
and a ange-
m
en
s
i
n
s
an
aneou
s
l
y d
i
s
o
ed ha
s
an
i
m
po
an
e ec
on
he a e age
s
pec
u
m
,22,25 e
s
pec
i
a
ll
y
i
n
l
ab
il
e
s
uc
u e
s
li
ke
he b o
m
i
de
i
on hyd a
i
on. In
h
i
s s
en
s
e,
he po
ss
i
b
ili
y o
con
s
i
de
i
ng
s
a
i
s
i
ca
l i
n o
m
a
i
on
m
ake
s
he ana
l
y
s
i
s
p oce-
du e ea
s
i
e . A ecen
l
y de e
l
oped b o
m
i
de–wa
e
i
n
e ac
i
on
po
en
i
a
l
, wh
i
ch
i
nc
l
uded
he po
l
a
i
zab
ili
y o pa
i
c
l
e
s
ba
s
ed
on ab
i
n
i i
oda
a and who
s
e good beha
i
o ha
s
ecen
l
y been
checked by co
m
pu
e
s
i
m
u
l
a
i
on
s
,28 w
ill
be e
m
p
l
oyed
i
n
h
i
s
co
m
b
i
ned expe
i
m
en
a
l
–
heo e
i
ca
l
s
udy. I
i
s
wo
h po
i
n
-
i
ng ou
ha
he
heo e
i
ca
l
s
pec
a a e co
m
pu
ed o
m
ﬁ
s
p
i
nc
i
p
l
e
s
,
s
i
nce no e
m
p
i
i
ca
l
pa a
m
e
e
s
we e
i
n
oduced
ne
i
he
i
n
he
i
n
e
m
o
l
ecu
l
a po
en
i
a
l
s
, no
i
n
he co
m
pu
a-
i
on o
he XA
S
s
pec
a. The XANE
S
s
pec
u
m
w
ill
be co
m
-
pu
ed o
m
a ep e
s
en
a
i
e
s
e
o geo
m
e
i
e
s
ex
ac
ed o
m
he
s
a
i
s
i
ca
l
a
j
ec
o y. W
i
h e
s
pec
o
he EXA
FS
ana
l
y
s
i
s
,
on one
s
i
de
he
M
D po
en
i
a
l
s
ha
ll
be p obed, on
he o
he
s
i
de, de
a
il
s
o
he
s
uc
u a
l
de
e
m
i
na
i
on w
ill
be
i
n e
s
i
-
ga
ed.
II.
M
E
TH
O
D
O
L
OG
Y
Theo e
i
ca
l
XANE
S
and EXA
FS
s
pec
a o
he
B
K
-edge 13 474 eV a e ca
l
cu
l
a
ed by a co
m
b
i
na
i
on o
s
a-
i
s
i
ca
l
and quan
u
m
-
m
echan
i
ca
l
ca
l
cu
l
a
i
on
s
. The
s
udy o
he b o
m
i
de hyd a
i
on wa
s
pe o
m
ed u
s
i
ng
h ee ap-
p oache
s
: i
co
m
pu
a
i
on o XANE
S
s
uc
u e
s
o
m
quan
u
m
-
m
echan
i
ca
ll
y
m
i
n
i
m
i
zed c
l
u
s
e
s
w
i
hnwa
e
m
o
l
-
ecu
l
e
s
(4 n7)
; ii
co
m
pu
a
i
on o XANE
S
s
pec
a
ak-
i
ng
i
n
o accoun
he
s
a
i
s
i
c
s
h ough
M
on
e
C
a
l
o
s
i
m
u
l
a-
i
on
s
nap
s
ho
s
; iii
ana
l
y
s
i
s
o EXA
FS
s
pec
a
i
n
wo way
s
:
on
he one hand,
he expe
i
m
en
a
l
s
pec
u
m
wa
s
co
m
pa ed
o
a
heo e
i
ca
ll
y co
m
pu
ed one o
m
M
on
e
C
a
l
o
s
i
m
u
l
a
i
on
s
nap
s
ho
s
;
on
he o
he hand,
he
ﬁ i
ng p ocedu e o
he
EXA
FS
s
pec
u
m
wa
s
ca
i
ed ou
on bo
h
s
pec
a,
he ex-
pe
i
m
en
a
l
one and
he one co
m
pu
ed o
m
M
on
e
C
a
l
o
s
i
m
u
l
a
i
on
s
. The co
m
pa
i
s
on o
he
ﬁ
s
wa
s
ca
i
ed ou
w
i
h
he a
i
m
o
e
s
i
ng
he a
li
d
i
y o
he
m
ode
l
s
uc
u e
s
u
s
ed
o
de
s
c
i
be
he b o
m
i
de hyd a
i
on.
The expe
i
m
en
a
l
B
K
-edge XA
S
s
pec
a u
s
ed
i
n
h
i
s
wo k o 0.3
M
aqueou
s s
o
l
u
i
on
s
o Y
B
3we e
m
ea
s
u ed a
bea
m
li
ne
B
L12
C
o
he
P
ho
on
F
ac
o y
i
n T
s
ukuba,
J
apan.
The
i
ng cu en
wa
s
300
m
A, and
he
i
ng ene gy 2.5 GeV.
A h
i
gh e
s
o
l
u
i
on
Si
311 channe
l
-cu
m
onoch o
m
a
o wa
s
u
s
ed.
C
a
li
b a
i
on wa
s
ca
i
ed ou
w
i
h
he
L
2-edge o a Au
o
il
13734 eV . Da
a we e co
ll
ec
ed
i
n
an
sm
i
ss
i
on
m
ode
u
s
i
ng
i
on
i
za
i
on cha
m
be
s
a
s
de
ec
o
s
.
The quan
u
m
-
m
echan
i
ca
ll
y op
i
m
i
zed
s
uc
u e
s
u
s
ed o
ob
a
i
n
i
ng XANE
S
s
pec
a we e
aken o
m
a p e
i
ou
s s
udy
on
he
m
i
c o
s
o
l
a
i
on o
he b o
m
i
de
i
on
i
n wa
e ,
m
e
hano
l
,
and ace
on
i
il
e.29 In
h
i
s s
udy,
B
(H2O)nc
l
u
s
e
s
(1
n8) we e op
i
m
i
zed a
he
B
3LY
P l
e e
l
w
i
h doub
l
e-
ba
s
i
s s
e
s
aug
m
en
ed w
i
h po
l
a
i
za
i
on and d
i
u
s
e unc
i
on
s
.
S
a
i
s
i
ca
l i
n o
m
a
i
on wa
s
ob
a
i
ned o
m
M
on
e
C
a
l
o
M
C
s
i
m
u
l
a
i
on
s
u
s
i
ng
ﬁ
s
-p
i
nc
i
p
l
e
s
b o
m
i
de–wa
e
i
n
e -
ac
i
on po
en
i
a
l
s
ecen
l
y de e
l
oped by ou g oup.28
F
o
h
i
s
po
en
i
a
l
,
he
M
ob
il
e
C
ha ge Den
s
i
y
i
n Ha
m
on
i
c O
s
c
ill
a-
o
s
M
ode
l
wa
s
e
m
p
l
oyed
o de
s
c
i
be b o
m
i
de an
i
on and
wa
e
s
pec
i
e
s
, bo
h o
he
m
be
i
ng po
l
a
i
zab
l
e, and
he wa
e
ﬂ
ex
i
b
l
e. The wa
e –wa
e
i
n
e ac
i
on
s
we e de
s
c
i
bed by a
M
C
DHO po
en
i
a
l
p e
i
ou
s
l
y de
s
c
i
bed by
he
C
ue na aca
g oup,
M
ex
i
co.30 The e
li
ab
ili
y o
he e
s
u
l
s
de
i
ed o
m
nu
m
e
i
ca
l
s
i
m
u
l
a
i
on
s
depend
s
c
i i
ca
ll
y on
he po
en
i
a
l
m
ode
l
de
s
c
i
b
i
ng
he
i
n
e ac
i
on
s
a
m
ong
he
s
i
e
s
de
ﬁ
n
i
ng
he
s
y
s
e
m
. The
i
n
e ac
i
on po
en
i
a
l
u
s
ed ha
s
a
l
eady been
e
s
ed
i
n p e
i
ou
s s
ud
i
e
s
,28 whe e
he
s
i
m
u
l
a
ed
s
y
s
e
ms
s
how a good ag ee
m
en
w
i
h expe
i
m
en
a
l
e
s
i
m
a
i
on
s
. The
M
C
s
i
m
u
l
a
i
on
s
we e ca
i
ed ou
w
i
h
he
M
C
HANG p og a
m
de e
l
oped by
he g oup o
C
ue na aca.31 The
s
y
s
e
m s
i
m
u-
l
a
ed con
s
i
s
s
o 1
B
211 wa
e
m
o
l
ecu
l
e
s
i
n
he NVT
en
s
e
m
b
l
e a
300 K u
s
i
ng
he
P
OT–2
i
n
e ac
i
on po
en
i
a
l
o
m
R
e . 28.
P
e
i
od
i
c bounda y cond
i i
on
s
we e app
li
ed,
and
l
ong- ange
i
n
e ac
i
on
s
we e co
m
pu
ed by
he Ewa
l
d
s
u
m m
e
hod,
i
nc
l
ud
i
ng a
e
m
o accoun
o
he ne
cha ge
o
he
s
y
s
e
m
.32,33
F
u
he de
a
il
s
abou
he
M
C
s
i
m
u
l
a
i
on
s
a e g
i
en
i
n
R
e . 28.
K
-Edge XANE
S
s
pec
a o
B
i
n wa
e we e ca
l
cu
l
a
ed
o
m
40
s
nap
s
ho
s
aken e e y 120 K (K 103) con
ﬁ
gu a-
i
on
s
o a
M
C
s
i
m
u
l
a
i
on. The
s
i
m
u
l
a
ed XANE
S
s
pec
u
m
i
s
an a e age o e
he
s
pec
a o
he
s
nap
s
ho
s
. XA
S
s
pec
a
ha e been co
m
pu
ed w
i
h
he
F
E
FF
8.10 p og a
m
code34 de e
l
-
oped by
R
eh ’
s
g oup. The po
en
i
a
l
ca
l
cu
l
a
i
on
s
u
s
e
he
Hed
i
n–Lundq
i
s
s
e
l
-ene gy app ox
i
m
a
i
on.35 A
s
e
l
-
con
s
i
s
en
ﬁ
e
l
d p ocedu e
S
C
F
wa
s
e
m
p
l
oyed. A 6.0 Å cu
-
o ad
i
u
s
wa
s
cho
s
en o
he
S
C
F
ea
m
en
and o
he
u
ll
-
m
u
l i
p
l
e
s
ca
e
i
ng pa
h
s
, en
s
u
i
ng
he
i
nc
l
u
s
i
on o
he
s
econd
s
o
l
a
i
on
s
he
ll i
n
he co
m
pu
a
i
on o
he
s
pec
a. A
m
u
ﬁ
n-
i
n po
en
i
a
l
wa
s
app
li
ed w
i
h o e
l
ap c
i
e
i
a o 1.0
6648
J
.
C
he
m
.
P
h
ys
.,
V
o
l
. 119,
N
o. 13, 1
O
c
obe
2003
M
e
kli
ng
e a
l
.
R
eu
s
e o
A
I
P
P
ub
lis
h
i
ng
c
on en
is
s
ub
j
e
c
o he e
ms
: h p
s
://pub
lis
h
i
ng.a
i
p.o
g/au ho
s
/
i
gh
s-
and
-
pe
missi
on
s
.
D
o
w
n
l
oaded o I
P
: 150.214.182.116
O
n:
W
ed, 19
O
c
2016 14:53:39
ouch
i
ng
s
phe e
s
, 1.15 and 1.15 o
B
, O, and H a
o
ms
,
e
s
pec
i
e
l
y. The
s
e c
i
e
i
a we e de
e
m
i
ned ad hoc bu
cou
l
d
be
j
u
s
iﬁ
ed w
i
h
he
i
on
i
c na
u e o
he ab
s
o b
i
ng a
o
m
. I
wa
s
ound
ha
he
S
C
F
ad
i
u
s
cou
l
d be
l
owe ed
o 5.0 Å
w
i
hou
a ec
i
ng
he e
s
u
l
s
. A XANE
S
s
pec
u
m
ca
l
cu
l
a
ed
o
m
200
s
nap
s
ho
s
aken e e y 250 K con
ﬁ
gu a
i
on
s
and
S
C
F
cu
o o 5.0 Å y
i
e
l
d
s
e y
s
i
m
il
a e
s
u
l
s
.
In p e
i
ou
s s
ud
i
e
s
on ca
i
on hyd a
i
on
s
uc
u e,12,22,24,25
he
i
nc
l
u
s
i
on o hyd ogen a
o
ms
p o ed
nece
ss
a y o ob
a
i
n
i
ng a ea
li
s
i
c back
s
ca
e
i
ng po
en
i
a
l
bu
l
ed
o a
s
en
s
i
b
l
e deg ada
i
on o
he
s
pec
u
m
when
hey
we e
i
nc
l
uded a
s
back
s
ca
e e
s
. D
i
ﬁ
cu
l i
e
s
a e
m
a
i
n
l
y a
ss
o-
c
i
a
ed w
i
h an o e e
s
i
m
a
i
on o
he back
s
ca
e
i
ng con
i
bu-
i
on, bu
h
i
s
doe
s
no
a ec
he
i
o
l
e
i
n
he
s
e
l
-con
s
i
s
en
ﬁ
e
l
d ca
l
cu
l
a
i
on o
he po
en
i
a
l
.16 In
he ca
s
e o b o
m
i
de
hyd a
i
on
s
uc
u e, ou e
s
u
l
s
u
s
i
ng
he
F
E
FF
p og a
m
i
nd
i
-
ca
ed
ha
he
s
i
m
u
l
a
ed
s
pec
a a e
m
o e
s
i
m
il
a
o
he ex-
pe
i
m
en
a
l
one
s
bo
h EXA
FS
and XANE
S
when hyd ogen
a
o
ms
a e
i
nc
l
uded a
s
back
s
ca
e e
s
. O
he au
ho
s
, who do
no
u
s
e
he
s
a
m
e
m
e
hodo
l
og
i
ca
l
app oach
o co
m
pu
e
he
EXA
FS
s
pec
a, wo k w
i
h
he a
ss
u
m
p
i
on o u
s
i
ng hyd o-
gen a
o
ms
a
s
back
s
ca
e e
s
i
n bo
h an
i
on and ca
i
on
s
ud
i
e
s
.17 The d
i
e en
s
a
egy hand
li
ng ca
i
on and an
i
on
hyd a
i
on, apa
o
m
i
s
heu
i
s
i
ca
l j
u
s
iﬁ
ca
i
on a
s s
een
i
n
Fi
g
s
. 3 and 4, cou
l
d be unde
s
ood by
he p e
s
ence o a
c
l
o
s
e
s
hyd ogen
s
he
ll
a ound
he an
i
on. The b o
m
i
de
i
on
i
nduce
s
he p e
s
ence o a
s
e
o hyd ogen a
o
ms
o
ﬁ
s
-
s
he
ll
wa
e
m
o
l
ecu
l
e
s
i
n
i
s
c
l
o
s
e
s
i
c
i
n
i
y, wh
i
ch a e ound
o
p
l
ay a
s
i
gn
iﬁ
can
o
l
e
i
n bo
h
he pho
oe
l
ec
on
s
ca
e
i
ng
pheno
m
enon and
he de
e
m
i
na
i
on o e
l
ec
on
i
c wa e unc-
i
on
s
o
he b o
m
i
de c
l
u
s
e
s
.
A
s
i
m
p
liﬁ
ed exp e
ss
i
on o
he EXA
FS
unc
i
on
i
s
g
i
en
by6
k
j
N
j
kR
j
2S0
2k F
j
k e 2
j
2k2e2R
j
/
(k)
s
i
n 2kR
j
j
k, 1
whe e (k)
i
s
he
o
a
l
a
m
p
li
ude a
s
a unc
i
on o
he ec
o
kand
he
s
u
mm
a
i
on goe
s
o e a
ll
pa
h
s
j
.
N
j
i
s
he coo d
i
-
na
i
on nu
m
be , R
j
i
s
ha
l
o
he pa
h
l
eng
h, S0
2(k)
i
s
he
a
m
p
li
ude educ
i
on ac
o , F
j
(k)
i
s
he back
s
ca
e
i
ng a
m
-
p
li
ude,
j
2
i
s
he
s
econd-o de cu
m
u
l
an
known a
s
he
Debye–Wa
ll
e DW ac
o , (k)
he
m
ean ee pa
h o
he
pho
oe
l
ec
on, and
j
(k)
he pha
s
e-
s
h
i
.
In Eq. 1 ,
he d
i
s
o de
i
s
de
s
c
i
bed by
he DW ac
o .
None
he
l
e
ss
, when
heo e
i
ca
l i
n o
m
a
i
on de
i
ed o
m
nu-
m
e
i
ca
l
s
i
m
u
l
a
i
on
s
i
s
con
s
i
de ed,
s
uc
u a
l ﬂ
uc
ua
i
on
s
a ound
he an
i
on a e
i
m
p
li
c
i
w
i
h
i
n
he
s
a
m
p
li
ng o
he con-
ﬁ
gu a
i
ona
l
s
pace. Then,
he EXA
FS
unc
i
on can be a
l
e -
na
i
e
l
y exp e
ss
ed a
s
22
k1
N
s
i
s
uc
j
pa
h
s
N
j
kR
ij
2S0
2k F
j
k e 2R
i j
/
(k)
s
i
n 2kR
i j j
k, 2
whe e
N
s
i
s
he nu
m
be o
s
uc
u e
s
con
s
i
de ed
i
n
h
i
s
ca
s
e
10 000
s
uc
u e
s
e en
l
y
s
paced o e 50
M
(
M
106)
M
C
con
ﬁ
gu a
i
on
s
,
i
goe
s
o e
he
s
uc
u e
s
de
i
ed o
m
he
s
a
i
s
i
ca
l
s
a
m
p
li
ng, and
j
o e
he pa
h
s
. The o
l
e p
l
ayed by
he exponen
i
a
l
con
a
i
n
i
ng
he DW ac
o o Eq. 1
i
s
e-
p
l
aced by an a e age o e
s
uc
u e
s
i
n Eq. 2 . In o de
o
check
he con e gence o
he e
s
u
l
s
, a co
m
pu
a
i
on w
i
h
40000
s
uc
u e
s
e en
l
y
s
paced o e 200
M
con
ﬁ
gu a
i
on
s
wa
s
a
l
s
o pe o
m
ed. No d
i
e ence
s
we e ound be
ween
bo
h a e aged
s
pec
a.
F
u
he exa
m
p
l
e
s
o
h
i
s
a e ag
i
ng
o e
s
i
m
u
l
a
ed
s
pec
a
m
ay be ound
i
n
R
e
s
. 12, 15, 26, 36,
and 37.
The cu
-o ad
ii
s
e
l
ec
ed we e
he
s
a
m
e a
s
ho
s
e cho
s
en
i
n
he XANE
S
s
pec
a. The con
s
i
de ed pa
h
s
we e e
s
i
c
ed
o a
l
eng
h o up
o 7.0 Å and an a
m
p
li
ude o a
l
ea
s
9% o
he
i
n
en
s
i
y o
he
s
ho
e
s
B
H pa
h.
S
uc
u a
l
pa a
m
e
e
s
we e ob
a
i
ned o
m
bo
h expe
i
-
m
en
a
l
and
heo e
i
ca
l
s
pec
a by
m
ean
s
o
ﬁ i
ng a
m
ode
l
s
uc
u e
o Eq. 1 .
C
on
ac
i
on pa
i
s
cou
l
d be exc
l
uded, a
s
appea ed a
s
we
ll
o
m
he ana
l
y
s
i
s
o
he Y
K
-edge.38 Thu
s
,
he
m
ode
l
s
uc
u e cho
s
en
i
s
he hexahyd a
ed c
l
u
s
e cde-
p
i
c
ed
i
n
Fi
g. 1. EXA
FS
da
a we e ana
l
yzed w
i
h
he
F
E
FF
IT
2.55
s
o
wa e package.39 The
ﬁ i
ng o
he expe
i
m
en
a
l
EXA
FS
s
i
gna
l
o Eq. 1
i
s
ba
s
ed on a
s
anda d non
li
nea
l
ea
s
s
qua e
s
echn
i
que we
ll
-e
s
ab
li
s
hed
i
n
he
li
e a
u e.40
III.
R
ES
ULT
S
AND D
I
S
CU
SS
I
O
N
A
.
X
AN
ES
s
p
ec
a
C
a
l
cu
l
a
ed XANE
S
s
pec
a o
m
a
s
e
i
e
s
o quan
u
m
-
m
echan
i
ca
ll
y
m
i
n
i
m
i
zed
s
uc
u e
s
con
a
i
n
i
ng be
ween 4 and
7 wa
e
m
o
l
ecu
l
e
s
a e d
i
s
p
l
ayed
i
n
Fi
g. 2 a and co
m
pa ed
w
i
h
he expe
i
m
en
a
l
s
pec
u
m
. The geo
m
e
i
e
s
o
he
s
uc-
u e
s s
e
l
ec
ed a e
s
hown
i
n
Fi
g. 1. The ca
l
cu
l
a
ed XANE
S
s
pec
a
s
how no
i
ceab
l
e d
i
e ence
s
, e
s
pec
i
a
ll
y w
i
h e
s
pec
o
he e
l
a
i
e
i
n
en
s
i
y o
he e
s
onance
s
. To
he con
a y,
he ene gy a
l
ue
s
o
he
ﬁ
s
wo e
s
onance
s
wh
i
ch appea a
13 472 and 13 489 eV, e
s
pec
i
e
l
y, a e ep oduced ea
s
on-
ab
l
y we
ll
by a
ll
o
he
m
and a e
i
n ag ee
m
en
w
i
h
he ex-
pe
i
m
en
a
l
s
pec
u
m
. The co
m
pa
i
s
on w
i
h
he expe
i
m
en
a
l
s
pec
u
m s
how
s
ha
he a
i
o o
he he
i
gh
s
o
he e
s
o-
nance
s
i
s
no
ep oduced. Wha
i
s m
o e,
he
m
a
i
n e
s
onance
o
he expe
i
m
en
a
l
s
pec
u
m
i
s
w
i
de and h
i
ghe
han
he
one
s
o
he co
m
pu
ed
s
pec
a.
XANE
S
s
pec
a a e gene a
ll
y con
s
i
de ed
o be
i
n
s
en
s
i
-
i
e
o d
i
s
o de , bu
cha ac
e
i
s
i
c o
he coo d
i
na
i
on geo
m
-
e
y. In
he ca
s
e o b o
m
i
de hyd a
i
on, whe e
he hyd a
i
on
s
uc
u e
i
s
no
we
ll
de
ﬁ
ned,
he
s
en
s
i i
ene
ss
o
he XANE
S
s
pec
u
m
o
he
i
n
s
an
aneou
s
geo
m
e
i
e
s
can be
ill
u
s
a
ed
on
h ee
s
uc
u e
s
p
i
cked ou
o
he 40 con
s
i
de ed
o ca
l
cu-
F
IG. 1. Geo
m
e
i
e
s
o
he quan
u
m
-
m
echan
i
ca
ll
y op
i
m
i
zed
s
uc
u e
s
u
s
ed
o ca
l
cu
l
a
e XANE
S
s
pec
a o
Fi
g. 2 a .
6649
J
.
C
he
m
.
P
h
ys
.,
V
o
l
. 119,
N
o. 13, 1
O
c
obe
2003
B
o
mi
de h
y
d
a
i
on
s
u
c
u
e
R
eu
s
e o
A
I
P
P
ub
lis
h
i
ng
c
on en
is
s
ub
j
e
c
o he e
ms
: h p
s
://pub
lis
h
i
ng.a
i
p.o
g/au ho
s
/
i
gh
s-
and
-
pe
missi
on
s
.
D
o
w
n
l
oaded o I
P
: 150.214.182.116
O
n:
W
ed, 19
O
c
2016 14:53:39
l
a
e
he a e age
s
a
i
s
i
ca
l
s
pec
u
m
Fi
g. 2 b . On
he one
hand, and un
li
ke
he ca
s
e o
he quan
u
m
-
m
echan
i
ca
ll
y op
i
-
m
i
zed c
l
u
s
e
s
,
s
o
m
e o
he
i
nd
i
i
dua
l
s
pec
a exh
i
b
i
m
o e
i
n
en
s
e e
s
onance
s
han
he expe
i
m
en
a
l
one. On
he o
he
hand,
he
i
nd
i
i
dua
l
XANE
S
s
pec
a d
i
e
m
o e be
ween
each o
he ,
han
ho
s
e co
m
pu
ed o
m
quan
u
m
-
m
echan
i
ca
l
s
uc
u e
s
. Th
i
s s
en
s
i i
i
y o
he XANE
S
s
pec
a
o geo-
m
e
i
ca
l
change
s
o
m
he
ﬂ
uc
ua
i
on
s
o
he
s
y
s
e
m s
up-
po
s s
ong
l
y
he need
o
i
nc
l
ude
s
a
i
s
i
ca
l i
n o
m
a
i
on
i
n
he
s
i
m
u
l
a
i
on o XANE
S
s
pec
a o b o
m
i
de
s
o
l
u
i
on
s
. I a
un
i
que
m
ode
l
s
uc
u e had been
aken
i
n
o con
s
i
de a
i
on,
he d
i
s
c epanc
i
e
s
be
ween
heo e
i
ca
l
and expe
i
m
en
a
l
s
pec-
a wou
l
d ha e been a
s
c
i
bed
o
he app ox
i
m
a
i
on
s
con
s
i
d-
e ed
i
n
he quan
u
m
co
m
pu
a
i
on
s
needed
o gene a
e
he
s
pec
u
m
, and e en
ua
ll
y,
he
s
e
m
i
e
m
p
i
i
ca
l
app ox
i
m
a
i
on
s
i
n
oduced
i
n ob
a
i
n
i
ng
s
o
m
e o
he pa a
m
e
e
s
. In
he
s
a
m
e
ﬁ
gu e,
he co
m
pu
ed
s
pec
a u
s
i
ng
he
s
uc
u e
s
unca
ed
o
he
ﬁ
s
s
o
l
a
i
on
s
he
ll
a e
s
hown. The
i
nd
i
i
dua
l
s
pec
a a e
s
ong
l
y a ec
ed by
he
unca
i
on, wha
ill
u
s
a
e
s
how
XANE
S i
s s
en
s
i i
e
o
he
s
o
l
a
i
on beyond
he
ﬁ
s
s
he
ll
, a
s
a
l
eady ob
s
e ed
i
n
he ca
s
e o ca
i
on hyd a
i
on.24,25
In
Fi
g. 3,
he co
m
pa
i
s
on o
he a e aged ca
l
cu
l
a
ed
s
pec
u
m
o
m s
a
i
s
i
ca
l i
n o
m
a
i
on and
he expe
i
m
en
a
l
one
i
s s
hown.
B
o
h
he po
s
i i
on o
he
wo
m
a
i
n e
s
onance
s
and
he a
i
o o
he
i
he
i
gh
s
ag ee. A
s
expec
ed o
m
he
qua
li
a
i
e ana
l
y
s
i
s
o
he
m
e
hodo
l
ogy u
s
ed,
he w
i
d
h o
he
m
a
i
n e
s
onance o
he a e aged
s
a
i
s
i
ca
l
s
pec
u
m
i
s
m
o e
s
i
m
il
a
o
he expe
i
m
en
a
l
one
han
ha
ob
a
i
ned o
m
a un
i
que
s
uc
u e. Ne e
he
l
e
ss
,
he ac
ha
he
i
n
en
s
i
y o
he
m
a
i
n e
s
onance
i
nc ea
s
e
s
when a g ea
nu
m
be o
s
pec
a
de
i
ed o
m
d
i
e en
s
uc
u e
s
i
s
i
nc
l
uded,
i
s s
i
k
i
ng.
In o de
o
s
udy
he
s
en
s
i i
i
y o
he XANE
S
eg
i
on
o
he ab
s
o be -back
s
ca
e e d
i
s
ance,
he XANE
S
s
pec
u
m
ha
s
been eca
l
cu
l
a
ed con
s
i
de
i
ng
he
s
a
m
e po
i
n
s
o
he con-
ﬁ
gu a
i
ona
l
s
pace, bu
i
nc
l
ud
i
ng on
l
y
s
o
l
en
m
o
l
ecu
l
e
s
o
he
ﬁ
s
s
o
l
a
i
on
s
he
ll
. Acco d
i
ng
o
he ad
i
a
l
d
i
s
i
bu
i
on
unc
i
on o
he
M
C
s
i
m
u
l
a
i
on
s
,28 a
m
o
l
ecu
l
e be
l
ong
s
o
he
ﬁ
s
s
o
l
a
i
on
s
he
ll
when
he
B
O d
i
s
ance
i
s
l
owe
han 4.1
Å. The a e aged
s
pec
u
m
ob
a
i
ned
i
s
i
nc
l
uded
i
n
Fi
g. 3
s
ho
da
s
hed
li
ne and d
i
e
s s
li
gh
l
y o
m
he one con
a
i
n-
i
ng
m
o e
han one hyd a
i
on
s
he
ll
da
s
hed
li
ne . Th
i
s
beha -
i
o
i
s
d
i
e en
o
m
he one ound by ou g oup
i
n
he
s
udy
o ca
i
on hyd a
i
on.22,24,25 In
he
l
a
e ca
s
e,
s
pec
a ca
l
cu-
l
a
ed o
m s
uc
u e
s
ha
con
a
i
ned on
l
y one
s
o
l
a
i
on
s
he
ll
p e
s
en
ed a
m
o e
i
n
en
s
e
m
ax
i
m
u
m
, and a
s
li
gh
d
i
s
p
l
ace-
m
en
and na ow
i
ng o
he
m
a
i
n e
s
onance wa
s
ob
s
e ed.
The e ec
o
he wa
e
m
o
l
ecu
l
e
s
beyond
he
ﬁ
s
hyd a
i
on
s
he
ll
on
he a e aged XANE
S
s
pec
u
m
i
s sm
a
ll i
n
he ca
s
e
o
he b o
m
i
de hyd a
i
on, un
li
ke wha
i
s
ob
s
e ed when
co
m
pu
i
ng
he e ec
o h
i
ghe
s
he
ll
s
o
i
nd
i
i
dua
l
s
nap-
s
ho
s
. Thu
s
,
i
doe
s
no
s
ee
m
po
ss
i
b
l
e
o e
i
e e non
i
i
a
l
s
uc
u a
l i
n o
m
a
i
on beyond
he
ﬁ
s
hyd a
i
on
s
he
ll
o
h
i
s
an
i
on
i
n
s
ud
i
e
s
o
s
o
l
u
i
on che
m
i
s
y. The ca
l
cu
l
a
ed
XANE
S
s
pec
u
m
u
s
i
ng a cu
o ad
i
u
s
o 6.0 Å, whe e hy-
d ogen a
o
ms
we e no
i
nc
l
uded a
s
back
s
ca
e e
s
,
i
s
a
l
s
o
p
l
o
ed
i
n
Fi
g. 3 do
ed
li
ne
s
. Th
i
s
co
m
pu
ed
s
pec
u
m
d
i
-
e
s s
i
gn
iﬁ
can
l
y o
m
he o
he
s
pec
a
i
nc
l
uded
i
n
he
ﬁ
g-
u e.
B
.
EX
AF
S
s
p
ec
a
The co
m
pa
i
s
on o
he expe
i
m
en
a
l
and
heo e
i
ca
l
EXA
FS
s
pec
a
i
n
e
ms
o (k)k2
i
s
d
i
s
p
l
ayed
i
n
Fi
g. 4.
The ag ee
m
en
be
ween bo
h
s
pec
a
i
s s
a
i
s
ac
o y, e
s
pe-
c
i
a
ll
y con
s
i
de
i
ng
ha
no e
m
p
i
i
ca
l
pa a
m
e
e
s
we e
i
n-
c
l
uded
i
n
he co
m
pu
a
i
on o
he
heo e
i
ca
l
s
pec
u
m
. When
H a
o
ms
a e exc
l
uded a
s
back
s
ca
e e
s
,
he ag ee
m
en
i
s
ound
o be a o
m s
a
i
s
ac
o y,
s
uppo
i
ng
he
i
m
po
ance
o hyd ogen a
o
ms
i
n
he XA
S
s
pec
a o
he ha
li
de aqueou
s
s
o
l
u
i
on
s
.41–44 A
s
h
i
gh
li
gh
ed
i
n
he
s
e p e
i
ou
s
wo k
s
,
h
i
s
i
s
F
IG. 2. Expe
i
m
en
a
l
B
K
-edge XANE
S
s
o
li
d
li
ne and
he one
s
co
m
pu
ed
o
m
quan
u
m
-
m
echan
i
ca
ll
y op
i
m
i
zed
s
uc
u e
s s
hown
i
n
Fi
g. 1. b Ind
i
-
i
dua
l
XANE
S
s
pec
a co
m
pu
ed o d
i
e en
s
nap
s
ho
s
, e
i
he e
s
i
c
ed
o
ﬁ
s
hyd a
i
on
s
he
ll
da
s
hed
li
ne
s
o no
s
o
li
d
li
ne
s
.
F
IG. 3. Expe
i
m
en
a
l
B
K
-Edge XANE
S
s
o
li
d
li
ne and co
m
pu
ed o
m
M
C
s
i
m
u
l
a
i
on
s
, e
i
he u
s
i
ng
ﬁ
s
hyd a
i
on
s
he
ll
s
ho
da
s
hed
li
ne , o up
o 6 Å
l
ong da
s
hed
li
ne . The hypo
he
i
ca
l
ca
s
e whe e H a
o
ms
a e no
i
nc
l
uded a
s
back
s
ca
e e
s
i
s s
hown
i
n do
ed
li
ne
s
.
6650
J
.
C
he
m
.
P
h
ys
.,
V
o
l
. 119,
N
o. 13, 1
O
c
obe
2003
M
e
kli
ng
e a
l
.
R
eu
s
e o
A
I
P
P
ub
lis
h
i
ng
c
on en
is
s
ub
j
e
c
o he e
ms
: h p
s
://pub
lis
h
i
ng.a
i
p.o
g/au ho
s
/
i
gh
s-
and
-
pe
missi
on
s
.
D
o
w
n
l
oaded o I
P
: 150.214.182.116
O
n:
W
ed, 19
O
c
2016 14:53:39
due
o
he nea
l
y
li
nea a
li
gn
m
en
o a
o
ms
B
HO and a
s
a
con
s
equence,
he hyd ogen a
o
m
ha
s
a ocu
s
i
ng e ec
o
he
pho
oe
l
ec
on wa e.
Fi
gu e 5 a d
i
s
p
l
ay
s
he expe
i
m
en
a
l
s
pec
u
m
and
i
s
ﬁ
u
s
i
ng a
s
a
m
ode
l
s
uc
u e c
l
u
s
e ‘‘c’’ o
Fi
g. 1. In
Fi
g. 5 b ,
he pha
s
e-co ec
ed
F
ou
i
e
an
s
o
m
F
T a
l
ong w
i
h
i
s
ﬁ
a e p
l
o
ed. A
s
u
mm
a y o
he
s
uc
u a
l
pa a
m
e
e
s
ob
a
i
ned
i
n
he
ﬁ
p ocedu e
i
s s
hown
i
n
he ‘‘expe
i
m
en
a
l
’’ a
m
e o
Tab
l
e I. A
s s
een
i
n
he
ab
l
e,
he a
l
ue
s
co
m
pa e we
ll
w
i
h
expe
i
m
en
a
l
e
s
u
l
s
ob
a
i
ned by o
he au
ho
s
.
M
u
l i
e
l
ec
on
exc
i
a
i
on
s
a e expec
ed a ound 5, 7.3, and 8.22 Å 1.38 They
can be de
ec
ed expe
i
m
en
a
ll
y
i
he d
i
e ence
s
pec
u
m
be
ween expe
i
m
en
a
l
s
pec
u
m
and
ﬁ
exh
i
b
i
s
peak
s
ap-
p ox
i
m
a
e
l
y a
he
i
nd
i
ca
ed k- a
l
ue
s
. Th
i
s
i
s
no
he ca
s
e,
and
he e o e
m
u
l i
e
l
ec
on exc
i
a
i
on
s
we e no
i
nc
l
uded
i
n
he ana
l
y
s
i
s
.
S
o
m
e au
ho
s s
udy
i
ng b o
m
i
de conc
l
uded
ha
m
u
l i
e
l
ec
on exc
i
a
i
on
s
we e no
i
m
po
an
,38,41 wh
il
e o
h-
e
s
eached a h
i
ghe e
s
i
m
a
e o
m
u
l i
e
l
ec
on exc
i
a
i
on
s
and
eco
mm
ended
he
i
i
nc
l
u
s
i
on
i
n
he da
a ana
l
y
s
i
s
.45,46
The ac
ili
y
o hand
l
e
i
ndependen
s
uc
u a
l i
n o
m
a
i
on
o
s
a
i
s
i
ca
l
na
u e on
he
s
y
s
e
m
unde
s
udy enab
l
e
s
u
s
o
unde
ake a
s
econd EXA
FS
da
a ana
l
y
s
i
s
wh
i
ch co e
s
pond
s
o
he co
m
pu
ed EXA
FS
s
pec
u
m
o
m
he
M
C
s
nap
s
ho
s
da
s
hed
li
ne
i
n
Fi
g. 4 . Th
i
s
ype o
s
a
egy ha
s
a
l
eady been
pe o
m
ed
i
n p e
i
ou
s
wo k
s
dea
li
ng w
i
h ca
i
on
hyd a
i
on.22,25 A
ﬁ
s
s
i
gh
,
h
i
s
cou
l
d be en
i
s
aged a
s
an
unna
u a
l
p ocedu e
o ob
a
i
n
he
s
uc
u a
l i
n o
m
a
i
on, a
s
he d
i
ec
exa
m
i
na
i
on o d
i
s
i
bu
i
on unc
i
on
s
de
i
ed o
m
M
C
s
ee
ms
o o e a
m
o e d
i
ec
way
o do
i
. Howe e ,
he
a p
i
o
i
know
l
edge o
he
s
uc
u a
l
e
s
u
l
s
g
i
e
s
u
s
an
i
dea
l
a
m
ewo k
o check
he u
s
ua
l
da
a ana
l
y
s
i
s
p ocedu e
o ex-
ac
h
i
s
i
n o
m
a
i
on o
m
an EXA
FS
s
pec
u
m
.
Fi
gu e
s
5 a
and 5 b
s
how
he co
m
pa
i
s
on be
ween
he
heo e
i
ca
ll
y
co
m
pu
ed
s
pec
u
m
and
i
s
ﬁ
. The
ﬁ
ed
s
pec
u
m
and
i
s
F
T
a e
i
n qu
i
e good ag ee
m
en
w
i
h
he
i
co e
s
pond
i
ng
heo-
e
i
ca
l
s
pec
a.
F
o
he pu po
s
e o
he
ﬁ
,
s
i
ng
l
e
s
ca
e
i
ng
pa
h
s
B
O and
B
H and
he
m
u
l i
p
l
e
s
ca
e
i
ng pa
h
s
B
HO
and
B
HOH we e con
s
i
de ed. To educe
he nu
m
be o
ﬁ
pa a
m
e
e
s
, a
ll
DW ac
o
s
o
he
B
O and
B
H pa
h
s
we e
a
ss
u
m
ed
o be
i
den
i
ca
l
, a
s s
ugge
s
ed by
he
s
i
m
u
l
a
i
on a
l
-
ue
s
(
B
O
20.055
i
n Tab
l
e I and
B
H
20.059). In
he ca
s
e o
he
heo e
i
ca
l
s
pec
u
m
,
he coo d
i
na
i
on nu
m
be wa
s
ﬁ
xed
o
he
m
ean a
l
ue o
he
s
i
m
u
l
a
i
on. S0
2,
he a
m
p
li
ude educ-
i
on ac
o , wa
s s
e
o 1.
The ‘‘
heo e
i
ca
l
’’ a
l
ue
s
g
i
en
i
n Tab
l
e I a e a
ll
ob
a
i
ned
o
m
he
M
on
e
C
a
l
o
s
i
m
u
l
a
i
on e
s
u
l
s
. The ‘‘
M
C
s
i
m
u
l
a-
i
on’’
li
ne g
i
e
s
d
i
ec
e
s
u
l
s
co
m
pu
ed o
m
he
s
a
i
s
i
ca
l
s
i
m
u
l
a
i
on. ‘‘
Fi
o
heo e
i
ca
l
s
pec
u
m
’’ gene a
e
s
an
EXA
FS
s
pec
u
m
o
m
he
s
i
m
u
l
a
i
on
s
nap
s
ho
s
and
ﬁ
s
h
i
s
s
pec
u
m
, u
s
i
ng o no
he
h
i
d o de cu
m
u
l
an
. The
s
e
wo
ﬁ
s
un pa a
ll
e
l
o
he ‘‘
Fi
o expe
i
m
en
a
l
s
pec
u
m
,’’
he
m
a
i
n d
i
e ence be
i
ng
ha
he EXA
FS
unc
i
on ana
l
yzed
i
s
ha
ob
a
i
ned o
m
he
s
nap
s
ho
s
o
he
M
C
s
i
m
u
l
a
i
on.
In
he
ab
l
e,
he e
s
u
l
s
o
wo
ﬁ
s
o
he
heo e
i
ca
l
s
pec
u
m
can be co
m
pa ed
:
he
ﬁ
s
con
s
i
de
s
on
l
y cu
m
u-
l
an
s
up
o
s
econd o de ,
he
s
econd
i
nc
l
ude
s
he
h
i
d o de
cu
m
u
l
an
, wh
i
ch
i
s
con
s
a
i
ned w
i
h
he
s
econd o de cu
m
u-
l
an
a
l
ue by
ﬁ
x
i
ng
he
s
kewne
ss
a
i
o3
/
(2)3
/
2]
o a
a
l
ue o 0.37. Th
i
s
nu
m
be a
i
s
e
s
o
m
he
s
i
m
u
l
a
i
on a
s
exp
l
a
i
ned be
l
ow. The d
i
e ence be
ween
he
ﬁ
ed
B
O d
i
s
-
ance
s
a e w
i
h
i
n 0.1 Å due
o
he
i
n
oduc
i
on o
he
h
i
d
o de cu
m
u
l
an
. The
s
a
m
e p ocedu e pe o
m
ed on
he ex-
pe
i
m
en
a
l
s
pec
u
m
y
i
e
l
d
s s
i
m
il
a conc
l
u
s
i
on
s
.
C
o
m
pa ab
l
e
ﬁ
nd
i
ng
s
we e ob
a
i
ned by D’Ange
l
oe
a
l
.
i
n a
s
udy o b o-
m
i
de
i
n
m
e
hano
l
.42
The d
i
s
ance
i
n
he
ﬁ
o
he co
m
pu
ed
s
pec
u
m
i
s
0.1 Å
F
IG. 4.
C
o
m
pa
i
s
on o
he expe
i
m
en
a
l
s
o
li
d
li
ne and co
m
pu
ed
l
ong
da
s
hed
li
ne k2-we
i
gh
ed EXA
FS
unc
i
on. When H a
o
ms
a e no
i
nc
l
uded
a
s
back
s
ca
e e
s
,
he EXA
FS
unc
i
on wou
l
d be ep e
s
en
ed by
he
s
ho
da
s
hed
li
ne.
F
IG. 5. a Expe
i
m
en
a
l
EXA
FS
s
pec
u
m
and
i
s
be
s
ﬁ
w
i
h
he pa a
m
-
e
e
s
i
nc
l
uded
i
n Tab
l
e I. b
P
ha
s
e-co ec
ed
F
ou
i
e
an
s
o
m
o
he
s
pec-
u
m
and
i
s
ﬁ
.
6651
J
.
C
he
m
.
P
h
ys
.,
V
o
l
. 119,
N
o. 13, 1
O
c
obe
2003
B
o
mi
de h
y
d
a
i
on
s
u
c
u
e
R
eu
s
e o
A
I
P
P
ub
lis
h
i
ng
c
on en
is
s
ub
j
e
c
o he e
ms
: h p
s
://pub
lis
h
i
ng.a
i
p.o
g/au ho
s
/
i
gh
s-
and
-
pe
missi
on
s
.
D
o
w
n
l
oaded o I
P
: 150.214.182.116
O
n:
W
ed, 19
O
c
2016 14:53:39

l
a ge
han
he co e
s
pond
i
ng expe
i
m
en
a
l
one 3.44 e
s
u
s
3.34 . On one hand,
h
i
s
d
i
s
c epancy cou
l
d be a
s
c
i
bed
o
he
m
o
l
ecu
l
a po
en
i
a
l
m
ode
l
s
. On
he o
he hand,
he d
i
s
c ep-
ancy cou
l
d a
i
s
e o
m
he
ﬁ i
ng p ocedu e
i
s
e
l
a
s
d
i
s
cu
ss
ed
be
l
ow.
C
.
An
alysis
o h
e
p
o
ce
du
e
o ob
ai
n
h
e
g
e
o
m
e
ical
p
a
a
m
e
e
s
o
m
a
non
i
g
i
d
d
is
i
bu
i
on
a
ound h
e
e
e
e
n
ce a
o
m
The EXA
FS
s
pec
u
m
o
he b o
m
i
de an
i
on
i
n wa
e
i
s
a
concep
ua
ll
y
i
n
e e
s
i
ng ca
s
e o
m
e
hodo
l
og
i
ca
l
s
ud
i
e
s
be-
cau
s
e
he
s
pec
u
m
i
s
do
m
i
na
ed by
he
B
O back
s
ca
e
i
ng
con
i
bu
i
on. The p e
s
en
s
udy co obo a
e
s
ha
con
i
bu-
i
on
s
o
m m
u
l i
p
l
e
s
ca
e
i
ng pa
h
s
excep
ed
he ‘‘ ocu
s
-
i
ng’’ pa
h
B
HO and
s
i
ng
l
e
s
ca
e
i
ng con
i
bu
i
on
s
o
m
a
o
ms
a
d
i
s
ance
s
l
a ge
han 5.0 Å p
l
ay a
m
i
no o
l
e.26,27
The
B
O d
i
s
i
bu
i
on o d
i
s
ance
s
i
s
, howe e , qu
i
e b oad
and a
s
y
mm
e
i
c. The e o e, a
m
ode
l
s
uc
u e
s
hou
l
d be
a
li
d,
i
i
wa
s
ab
l
e
o ep oduce e
ss
en
i
a
ll
y
he p obab
ili
y
d
i
s
i
bu
i
on unc
i
on o
he
B
O d
i
s
ance
s
. In
h
i
s s
ec
i
on,
he
ana
l
y
s
i
s
w
ill
be pe o
m
ed exc
l
u
s
i
e
l
y on
he
heo e
i
ca
ll
y
co
m
pu
ed
s
pec
u
m
,
s
o
ha
expe
i
m
en
a
l
con
s
i
de a
i
on
s
do
no
need
o be
aken
i
n
o accoun
and
he d
i
s
i
bu
i
on
i
s
known. The a
i
m
i
s
o
m
on
i
o
ho ough
l
y how
he EXA
FS
de
e
m
i
na
i
on can ep oduce
he geo
m
e
i
ca
l
d
i
s
i
bu
i
on,
wha
wa
s
u
s
ed e e
s
e
l
y
o gene a
e
he EXA
FS
s
pec
u
m
.
A
s
i
k
i
ng ea
u e o
he
s
uc
u a
l
de
e
m
i
na
i
on by
EXA
FS
s
pec
o
s
copy
i
s
ha
d
i
s
ance
s
a e u
s
ua
ll
y
s
li
gh
l
y
s
ho
e
han expec
ed, and
/
o ob
a
i
ned by o
he
echn
i
que
s
.1
S
uch a d
i
e ence
i
s
a
l
s
o ob
s
e ed be
ween
he d
i
s
ance ob-
a
i
ned by a e ag
i
ng
he
M
C
s
i
m
u
l
a
i
on
s
nap
s
ho
s
and
he
ﬁ
ed d
i
s
ance
o
he
heo e
i
ca
l
s
pec
u
m
o exa
m
p
l
e,
R
B
O 3.54 e
s
u
s
3.44 Å . In ac
,
he coo d
i
na
i
on d
i
s
ance
ob
a
i
ned o
m
he EXA
FS ﬁ i
s
nu
m
e
i
ca
ll
y e y c
l
o
s
e
o
he
m
ax
i
m
u
m
o
he g(
) unc
i
on
s
hown o
i
n
s
ance
i
n
R
e . 28.
Th
i
s
ob
s
e a
i
on app
li
e
s
a
l
s
o
o
he ca
s
e o
he
s
econd
s
he
ll
o
R
h3and
C
3.24,25 In
he b o
m
i
de
s
udy,
he
ﬁ
ed DW
ac
o
s
a e on
l
y ough
l
y ha
l
o
he a
l
ue ound
i
n
he
s
i
m
u-
l
a
i
on 0.037 e
s
u
s
0.055 Å2), wh
il
e
he coo d
i
na
i
on nu
m
-
be
i
s m
a
i
n
a
i
ned
ﬁ
xed. The
s
y
s
e
m
a
i
c unde e
s
i
m
a
i
on o
d
i
s
ance
s
e en when
he ‘‘co ec
’’
h
i
d o de cu
m
u
l
an
i
s
u
s
ed enab
l
e
s
a
s
li
gh
e
ﬁ
ne
m
en
o
he e
s
i
m
a
ed expe
i
m
en-
a
l
d
i
s
ance ba
s
ed on a
an
s
e ab
ili
y o
he d
i
e ence ob-
a
i
ned o
m
he
heo e
i
ca
l
co
m
pu
a
i
on. Th
i
s s
hou
l
d be wa -
an
ed
i
he
s
hape o
he d
i
s
i
bu
i
on o
he
s
i
m
u
l
a
i
on
co e
s
pond
s
o
he ea
l
one,
R
heo RM
C
Si
m
u
l
a
i
on R
Fi
o
heo w
i
h3
3.54 3.44 Å 0.1 Å.
Then,
Rexp–
heo R
Fi
o exp w
i
h3R
heo 3.34 0.1 Å.
The e o e, ou e
s
i
m
a
e o
he a e age
ﬁ
s
s
he
ll
B
O d
i
s
-
ance o
m
he expe
i
m
en
a
l
s
pec
u
m
i
s
3.44 0.07 Å.
In o de
o
ﬁ
nd ou
m
o e abou
he ea
s
on
s
o
h
i
s
d
i
-
e ence
i
n
he
ﬁ
s
hyd a
i
on
s
he
ll
,
s
e e a
l
a
e
m
p
s
we e
m
ade u
s
i
ng on
l
y
he
i
n o
m
a
i
on abou
he d
i
s
i
bu
i
on
i
n
h
i
s
s
he
ll
. The
s
uc
u a
l i
n o
m
a
i
on u
s
ed
i
n a
ll
he
s
e ca
l
cu
l
a-
i
on
s
i
s
ha
ob
a
i
ned o
m
he
M
C
e
s
u
l
s
. Tab
l
e I g
i
e
s
he
i
n
eg a
i
on nu
m
be , a e age
B
O d
i
s
ance and
i
s
DW ac
o
(2).
F
o
he pu po
s
e o
he ana
l
y
s
i
s
,
he
B
O
ﬁ
s
peak had
o be
i
s
o
l
a
ed
s
o
m
ewha
a b
i
a
il
y,
s
i
nce
he d
i
s
i
bu
i
on
unc
i
on doe
s
no
d op
o ze o. The cho
s
en c
i
e
i
u
m
wa
s
o
u
s
e a
s
w
i
ch
i
ng unc
i
on, cen
e ed a ound
he
m
i
n
i
m
u
m
o
he d
i
s
i
bu
i
on unc
i
on,
ha
b
i
ng
s
he d
i
s
i
bu
i
on
o ze o
a c
angen
l
y be
ween 3.8 and 4.2 Å. I a
s
i
c
cu
o c
i
e-
i
u
m
i
s
cho
s
en
i
n
s
ead,
he qua
li
a
i
e conc
l
u
s
i
on
s
d awn
he e a e no
a ec
ed. The e e ence d
i
s
i
bu
i
on
i
n a
ll
he
s
e
ca
l
cu
l
a
i
on
s
i
s
g
i
en by
he p obab
ili
y d
i
s
i
bu
i
on unc
i
on
P
D
F
, p
l
o
ed
i
n
Fi
g. 6
s
o
li
d
li
ne . Th
i
s
unc
i
on
i
s
d
i
ec
l
y
e
l
a
ed
o
he ad
i
a
l
d
i
s
i
bu
i
on unc
i
on (g(R)),
P
D
F
R
B
O
N
g
s
wR
B
O R
B
O
2, 3
whe e
he
s
upe
s
c
i
p
‘‘
s
w’’ e e
s
o
he
s
w
i
ched g(R) and
N
i
s
a no
m
a
li
za
i
on con
s
an
.
TA
B
LE I.
B
e
s
ﬁ
d
i
s
ance
s
, Debye–Wa
ll
e ac
o
s
, and coo d
i
na
i
on nu
m
be
s
a ound
he b o
m
i
de an
i
on
ob
a
i
ned o
m
he ana
l
y
s
i
s
o
he EXA
FS
s
pec
a and o
he
M
C
s
i
m
u
l
a
i
on u
s
i
ng 10 000
s
nap
s
ho
s
.
N
OR
B
O
/
Å
B
O
2
/
Å23
/
Å3
Expe
i
m
en
Fi
o expe
i
m
en
a
l
s
pec
u
m
5.84a3.27 0.04 0.035 0.002
Fi
o expe
i
m
en
a
l
s
pec
u
m
w
i
h30.37(
B
O
2)3
/
2
5.84a3.34 0.03 0.034 0.002 0.0023 0.0002
R
e . 26 7.2 0.4 3.36 0.01 0.027 0.002 0.0014 0.0006
R
e . 27 6.9 3.34 0.04 0.0065
R
e . 50 6a3.19 0.016
R
e . 48 6a3.20 0.022 0.0034
R
e . 41 5.1 0.5 3.29 0.04 0.026 0.03 0.0020 0.0020
Theo y
M
C
s
i
m
u
l
a
i
on 5.84 0.3 3.54 0.01 0.055 0.005 0.0036 0.0002
Fi
o
heo e
i
ca
l
s
pec
u
m
5.84a3.37 0.03 0.037 0.002
Fi
o
heo e
i
ca
l
s
pec
u
m
w
i
h30.37(
B
O
2)3
/
2
5.84a3.44 0.03 0.036 0.002 0.0025 0.0004
Fi
o 1
s
-
s
he
ll P
D
F
7.0 0.1 3.50 0.01 0.065 0.001
Fi
o 1
s
-
s
he
ll P
D
F
w
i
h36.9 0.1 3.54 0.01 0.058 0.001 0.0052 0.0005
a
Fi
xed a
l
ue.
6652
J
.
C
he
m
.
P
h
ys
.,
V
o
l
. 119,
N
o. 13, 1
O
c
obe
2003
M
e
kli
ng
e a
l
.
R
eu
s
e o
A
I
P
P
ub
lis
h
i
ng
c
on en
is
s
ub
j
e
c
o he e
ms
: h p
s
://pub
lis
h
i
ng.a
i
p.o
g/au ho
s
/
i
gh
s-
and
-
pe
missi
on
s
.
D
o
w
n
l
oaded o I
P
: 150.214.182.116
O
n:
W
ed, 19
O
c
2016 14:53:39
To o
ll
ow
he
s
ep
s
o an EXA
FS
da
a ana
l
y
s
i
s
,
he
F
ou-
i
e
an
s
o
m
o
he
P
D
F
wa
s
u
s
ed a
s
i
npu
o
he
ﬁ
o
he
o
ll
ow
i
ng exp e
ss
i
on
:
47
P
D
F
k A exp
i
R
B
Ok2k2
/
2
i
3k3
/
6 4
wh
i
ch y
i
e
l
d
s
‘‘e ec
i
e cu
m
u
l
an
s
.’’ Tab
l
e I g
i
e
s
wo
s
e
s
o
e
s
u
l
s
, con
s
i
de
i
ng o no
he
h
i
d o de cu
m
u
l
an
. ‘‘
Fi
o
1
s
s
he
ll P
D
F
’’ u
s
e
s
he
B
O d
i
s
i
bu
i
on unc
i
on and
ﬁ
s
coo d
i
na
i
on nu
m
be , d
i
s
ance, and DW ac
o
i
n a
m
anne
de
a
il
ed
i
n
he nex
s
ec
i
on. ‘‘
Fi
o 1
s
s
he
ll P
D
F
w
i
h3’’
add
i i
ona
ll
y
ﬁ
s
he
h
i
d o de cu
m
u
l
an
. The
h
i
d o de
cu
m
u
l
an
i
s
ound
o be 0.0052 Å3
s
ee Tab
l
e I ,
ha
i
s
,
0.37( 2)3
/
2.
C
on
s
a
i
n
i
ng
he
s
kewne
ss
o a a
l
ue o 0.37
i
n
a
ll
he
ﬁ
s
en
s
u e
s
ha
he d
i
s
i
bu
i
on
s
ound a e co
m
pa a-
b
l
y a
s
y
mm
e
i
ca
l
. Th
i
d o de cu
m
u
l
an
s
ﬁ
na
ll
y d
i
e
g ea
l
y be
ween au
ho
s
and
m
e
hod
s
u
s
ed. A d
i
ec
ﬁ
o
he
EXA
FS
s
pec
u
m
i
s s
ub
j
ec
o h
i
gh unce
a
i
n
i
e
s
:
Wa
ll
en
e
a
l
.26 de
e
m
i
ne a nega
i
e a
l
ue, wh
il
e
Si
m
one
e
a
l
.41
ob
a
i
n a a
l
ue
i
n ag ee
m
en
w
i
h
ho
s
e ob
a
i
ned by o
he
au
ho
s
u
s
i
ng a
l
e na
e app oache
s
.48 D’Ange
l
oe
a
l
.27 ob-
a
i
n a
s
kewne
ss
o 0.81. W
i
h
i
n
he
i
app oach, howe e ,
h
i
ghe o de cu
m
u
l
an
s
a
l
s
o p
l
ay a
s
i
gn
iﬁ
can
o
l
e. In
h
i
s
wo k, a d
i
ec
ca
l
cu
l
a
i
on o 3 o
m
he
M
C
s
i
m
u
l
a
i
on
y
i
e
l
d
s
0.0036,
ha
i
s
a
s
kewne
ss
o 0.28, bu
i
we wan
o
neg
l
ec
h
i
ghe o de cu
m
u
l
an
s
,
i i
s m
o e
i
n
e e
s
i
ng
o
m
ake u
s
e o an e ec
i
e a
l
ue.
When
s
econd and
h
i
d o de cu
m
u
l
an
s
a e
i
nc
l
uded,
he
a e age d
i
s
ance de
e
m
i
ned
i
n
he
ﬁ
o
he
P
D
F i
s
equa
l
o
he e e ence one 3.54 Å . The co e
s
pond
i
ng d
i
s
i
bu
i
on
i
s
p
l
o
ed
i
n
Fi
g. 6 do
ed
li
ne . When
he
ﬁ i
nc
l
ude
s
on
l
y
s
econd o de cu
m
u
l
an
s
,
he d
i
s
ance de
e
m
i
ned
i
s
3.50 Å
l
ong da
s
hed
li
ne . Tha
i
s
, a
s
ho
en
i
ng o
he d
i
s
ance
i
s
ob
s
e ed. Th
i
s
a
l
ue
i
s
qu
i
e d
i
e en
o
m
he one ob
a
i
ned
by
ﬁ i
ng
o
he co
m
pu
ed EXA
FS
unc
i
on 3.44 o 3.37 Å,
e
s
pec
i
e
l
y .
Ano
he
e
s
o
he
m
e
hod o
he de
e
m
i
na
i
on o
he
s
uc
u e
li
e
s
i
n
he
i
n e
s
i
ga
i
on o
he po
ss
i
b
l
e a
i
ac
a
s
-
s
oc
i
a
ed
o
he gene a
i
on o
he EXA
FS
unc
i
on
i
a
he
F
E
FF/F
E
FF
IT
m
e
hod o
m
he
s
nap
s
ho
s
o
he
M
C
s
i
m
u
l
a-
i
on. Two nu
m
e
i
ca
l
exa
m
i
na
i
on
s
ha e been de
s
i
gned. The
ﬁ
s
con
s
i
s
ed
i
n gene a
i
ng a
heo e
i
ca
l
EXA
FS
s
pec
u
m
a
i
s
i
ng
s
o
l
e
l
y o
m s
i
ng
l
e
s
ca
e
i
ng con
i
bu
i
on
s
o
he
ﬁ
s
s
he
ll
o oxygen a
o
ms
. The
ﬁ i
nc
l
uded on
l
y
B
O
s
i
ng
l
e
s
ca
-
e
i
ng pa
h
s
and
s
econd o de cu
m
u
l
an
s
, y
i
e
l
d
i
ng a d
i
s
ance
o 3.36 Å. The
s
econd exa
m
i
na
i
on wa
s
he gene a
i
on o an
EXA
FS
s
pec
u
m
ba
s
ed on
m
ode
l
s
uc
u e
s
o
he geo
m
e
y
‘‘c’’ o
Fi
g. 1, whe e
he po
s
i i
on o
he wa
e
m
o
l
ecu
l
e
s
wa
s
s
y
mm
e
i
ca
ll
y
m
od
iﬁ
ed be
ween 2.8 and 4.2 Å o
he
B
O
d
i
s
ance. The
s
e
s
pec
a we e we
i
gh
ed by
he
P
D
F
o
he
ﬁ
s
peak. Th
i
s
heo e
i
ca
l
s
pec
u
m
bea
s
a c
l
o
s
e e
s
e
m
b
l
ance
o
he one ob
a
i
ned by
he a e ag
i
ng o
s
pec
a o
m
M
C
s
nap-
s
ho
s
, and
he
ﬁ
pa a
m
e
e
s
a e e y
s
i
m
il
a . Th
i
s
i
s
a
s
ong
i
nd
i
ca
i
on
ha
he ea
s
on o
he d
i
s
c epancy
i
s
no
due
o
m
u
l i
p
l
e
s
ca
e
i
ng e ec
s
o
he p e
s
ence o hyd ogen a
o
ms
c
l
o
s
e
o
he b o
m
i
de, bu
i
s
a
he
o be ound
i
n
he
s
hape o
he d
i
s
i
bu
i
on and
he
i
nab
ili
y
o ad
j
u
s
i
w
i
h DW ac
o
s
.
I
V
.
C
O
NCLUD
I
N
G
R
E
MARK
S
XANE
S
and EXA
FS
s
pec
a o
B
K
-edge o b o
m
i
de
i
n
wa
e we e ca
l
cu
l
a
ed o
m s
i
m
u
l
a
i
on
s
nap
s
ho
s
and,
i
n
he
ca
s
e o XANE
S
, quan
u
m
-
m
echan
i
ca
ll
y
m
i
n
i
m
i
zed c
l
u
s
e
s
we e a
l
s
o p obed. Whe ea
s
he quan
u
m
-
m
echan
i
ca
l
c
l
u
s
e
s
do no
co
m
pa e we
ll
w
i
h expe
i
m
en
a
l
da
a
i
n
s
o
l
u
i
on,
he
s
e
o
s
i
m
u
l
a
i
on da
a
l
ead
s
o a good ag ee
m
en
. The d
i
s
-
c epanc
i
e
s
be
ween XANE
S
s
pec
a ca
l
cu
l
a
ed o
m
quan
u
m
-
m
echan
i
ca
l
s
uc
u e
s
and
M
C
s
i
m
u
l
a
i
on
s s
ugge
s
he need o
i
nc
l
ud
i
ng
s
a
i
s
i
ca
l i
n o
m
a
i
on
i
n
he co
m
pu-
a
i
on. In
h
i
s s
en
s
e,
i i
s
e
ss
en
i
a
l
o u
s
e a
s
a
i
s
i
ca
l
d
i
s
i
-
bu
i
on o wa
e
m
o
l
ecu
l
e
s
a ound
he b o
m
i
de an
i
on de
i
ed
o
m
a conden
s
ed
m
a
e
s
y
s
e
m
whe e
i
on–wa
e and
wa
e –wa
e
i
n
e ac
i
on
s
p
l
ay a
s
i
gn
iﬁ
can
o
l
e.
B
ea
i
ng
i
n
m
i
nd
ha
i
n
e
m
o
l
ecu
l
a po
en
i
a
l
s
we e
ﬁ
ed
oab
i
n
i i
o
ca
l
cu
l
a
i
on
s
o
s
i
m
il
a
l
e e
l
han
ho
s
e u
s
ed o
he
s
uc
u e
op
i
m
i
zed quan
u
m
-
m
echan
i
ca
ll
y,
he
m
a
i
n ea
s
on
o
j
u
s
i
y
he d
i
e ence
m
u
s
be
he
s
a
i
s
i
ca
l
ac
o
s
.
In
he ca
s
e o
he EXA
FS
co
m
pu
a
i
on
s
o b o
m
i
de hy-
d a
i
on,
he
m
a
i
n con
i
bu
i
on
s
a e due
o
s
i
ng
l
e
s
ca
e
i
ng
o
m
he
ﬁ
s
hyd a
i
on
s
he
ll
and, due
o
h
i
s
ea
s
on, can be
hand
l
ed ea
li
s
i
ca
ll
y by a one-d
i
m
en
s
i
ona
l
d
i
s
i
bu
i
on o
m
ode
l
s
uc
u e
s
. Th
i
s
i
s
a
s
i
m
p
liﬁ
ed p
i
c
u e o
he
m
o e
ea
li
s
i
c
s
ca
e
i
ng pheno
m
enon whe e
B
HO pa
h
s
and
B
H
pa
h
s
a e be
i
ng con
s
i
de ed.
The b oad and a
s
y
mm
e
i
c d
i
s
i
bu
i
on o
B
O d
i
s
ance
s
i
n
he
s
i
m
u
l
a
i
on wa
s
de
s
c
i
bed
i
n
e
ms
o an a
s
y
mm
e
y
pa a
m
e
e o 0.37
s
kewne
ss
i
n o de
o be ab
l
e
o ob
a
i
n
s
econd and
h
i
d o de cu
m
u
l
an
s
w
i
h
l
ow
i
nde
e
m
i
na
i
on
s
o
he
ﬁ
o
he EXA
FS
s
pec
u
m
. Th
i
s
a
s
y
mm
e
y pa a
m
-
e
e wa
s
ob
a
i
ned by
ﬁ i
ng
he
B
O d
i
s
i
bu
i
on o
he
s
i
m
u-
l
a
i
on
i
nk-
s
pace.
The d
i
s
c epanc
i
e
s
ha
appea be
ween
he
heo e
i
ca
l
EXA
FS
s
pec
u
m
and
i
s
ﬁ
u
s
i
ng cu
m
u
l
an
s
i
nd
i
ca
e
ha
s
y
s
e
ms
w
i
h
s
i
gn
iﬁ
can
geo
m
e
i
ca
l
d
i
s
o de
i
n
he c
l
o
s
e
en
i
on
m
en
o
he ab
s
o be a
o
m
,
li
ke
he
ﬁ
s
hyd a
i
on
s
he
ll
o
he b o
m
i
de an
i
on, can ha d
l
y be de
s
c
i
bed by cu-
m
u
l
an
s
li
m
i
ed
o
h
i
d o ou
h o de .49 Due
o
he cha -
ac
e
i
s
i
c
s
o
he p obab
ili
y d
i
s
i
bu
i
on unc
i
on, d
i
s
ance
s
ob
a
i
ned by a con en
i
ona
l ﬁ
p ocedu e
o
he EXA
FS
s
pec-
u
m
a e ob
s
e ed
o be c
l
o
s
e
o
he
m
ax
i
m
u
m
o
he ad
i
a
l
d
i
s
i
bu
i
on unc
i
on when
s
o
l
e
l
y DW ac
o
s
a e con
s
i
de ed,
F
IG. 6.
B
O p obab
ili
y d
i
s
i
bu
i
on unc
i
on
s
P
D
F
o
m M
C
s
i
m
u
l
a
i
on
s
o
li
d
li
ne , o
m
ﬁ
o
heo e
i
ca
l
EXA
FS
s
pec
u
m
w
i
h3da
s
hed , and
o
m
wo
ﬁ
s
o
he
M
C
P
D
F:
w
i
h cu
m
u
l
an
s
up
o 2
l
ong da
s
hed and up
o 3 do
ed .
6653
J
.
C
he
m
.
P
h
ys
.,
V
o
l
. 119,
N
o. 13, 1
O
c
obe
2003
B
o
mi
de h
y
d
a
i
on
s
u
c
u
e
R
eu
s
e o
A
I
P
P
ub
lis
h
i
ng
c
on en
is
s
ub
j
e
c
o he e
ms
: h p
s
://pub
lis
h
i
ng.a
i
p.o
g/au ho
s
/
i
gh
s-
and
-
pe
missi
on
s
.
D
o
w
n
l
oaded o I
P
: 150.214.182.116
O
n:
W
ed, 19
O
c
2016 14:53:39
and a
l
s
o a
ll
s
ho
when
h
i
d o de cu
m
u
l
an
s
a e
i
n
o-
duced. The
s
y
s
e
m
a
i
c unde e
s
i
m
a
i
on o d
i
s
ance
s
e en
when
he ‘‘co ec
’’
h
i
d o de cu
m
u
l
an
i
s
u
s
ed enab
l
e
s
a
s
li
gh
e
ﬁ
ne
m
en
o
he e
s
i
m
a
ed expe
i
m
en
a
l
d
i
s
ance. I
we a
ss
u
m
e
ha
he d
i
s
i
bu
i
on o d
i
s
ance
s
o
m
he
s
i
m
u-
l
a
i
on
i
s
co ec
, we ob
a
i
n
ha
he a e age
B
O d
i
s
ance
de
e
m
i
ned
i
n
he expe
i
m
en
a
l ﬁ
3.34 Å
i
s
unde e
s
i
m
a
ed
by 0.1 Å. The e o e, ou be
s
gue
ss
o
he expe
i
m
en
a
l
d
i
s
-
ance
i
s
3.44 0.07 Å. A co
m
b
i
na
i
on o expe
i
m
en
a
l
and
heo e
i
ca
l
da
a ana
l
y
s
i
s
g
i
e
s
w
i
de po
ss
i
b
ili i
e
s
o
i
n e
s
i
-
ga
e
he geo
m
e
i
ca
l
p ope
i
e
s
o
s
y
s
e
ms
p e
s
en
i
ng
ill
-
de
ﬁ
ned
s
uc
u a
l
pa
e n
s
.
ACKN
O
WL
E
D
G
M
E
NT
S
The au
ho
s
hank D . A.
M
un
˜
oz-
P
a
´ez o he expe
i
-
m
en
a
l
co
ll
abo a
i
on and he he
l
p u
l
d
i
s
cu
ss
i
on
s
.
S
ugge
s
-
i
on
s
o
m
he e e ee ha e
i
m
p o ed
h
i
s
pape .
P
a
i
ck
M
e -
k
li
ng w
i
s
he
s
o
hank
he
J
un
a de Anda
l
uc
ı
´a and
he
Deu
s
che
F
o
s
chung
s
ge
m
e
i
n
s
cha
o
ﬁ
nanc
i
a
l
s
uppo
. Ex-
pe
i
m
en
a
l
s
pec
a we e
m
ea
s
u ed unde p opo
s
a
l
95G-215
o
he
P
ho
on
F
ac
o y, T
s
ukuba,
J
apan.
F
undac
i
o
´n
R
a
m
o
´n
A ece
s
XI
C
oncu
s
o Nac
i
ona
l i
s
acknow
l
edged o
ﬁ
nan-
c
i
a
l
s
uppo
.
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2016 14:53:39
Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure

Abstract

Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure
