We have calculated the equilibrium geometries of the hydrated complexes, , ,, , and , in the electronic ground state. We have used the coupled cluster with singles, doubles, and perturbative triples ab initio method with a correlation consistent augmented triple-zeta basis set. We find that a counterpoise corrected optimization scheme is important for an accurate description of the geometries. These high level ab initio calculated geometries are of comparable quality to those obtained experimentally.
REFERENCES
1.
J. H.
Seinfeld
and S. N.
Pandis
, Atmospheric Chemistry and Physics: From Air Pollution to Climate Change
(Wiley
, New York
, 1998
).2.
3.
V.
Ramanathan
, L.
Callis
, R.
Cess
et al., Rev. Geophys.
25
, 1141
(1987
).4.
B. J.
Finlayson-Pitts
and J. N.
Pitts
, Jr., Chemistry of the Upper and Lower Atmosphere: Theory, Experiments, and Applications
(Academic
, San Diego
, 2000
).5.
6.
S.
Aloisio
and J. S.
Francisco
, Acc. Chem. Res.
33
, 825
(2000
).7.
V.
Vaida
, H. G.
Kjaergaard
, and K. J.
Feierabend
, Int. Rev. Phys. Chem.
22
, 203
(2003
).8.
J. C.
Hansen
and J. S.
Francisco
, ChemPhysChem
3
, 833
(2002
).9.
F.
Huisken
, M.
Kaloudis
, and A.
Kulcke
, J. Chem. Phys.
104
, 17
(1996
).10.
G. R.
Low
and H. G.
Kjaergaard
, J. Chem. Phys.
110
, 9104
(1999
).11.
K.
Morokuma
and C.
Muguruma
, J. Am. Chem. Soc.
116
, 10316
(1994
).12.
C. E.
Kolb
, J. T.
Jayne
, D. R.
Worsnop
, M. J.
Molina
, R. F.
Meads
, and A. A.
Viggiano
, J. Am. Chem. Soc.
116
, 10314
(1994
).13.
Y.
Danten
, T.
Tassing
, and M.
Besnard
, J. Phys. Chem. A
109
, 3250
(2005
).14.
T.
Ogata
and F. J.
Lovas
, J. Mol. Spectrosc.
162
, 505
(1993
).15.
Y.
Tatamitani
and T.
Ogata
, J. Chem. Phys.
121
, 9885
(2004
).16.
K. I.
Peterson
and W. J.
Klemperer
, J. Chem. Phys.
80
, 2439
(1984
).17.
T. L.
Tso
and E. K. C.
Lee
, J. Phys. Chem.
89
, 1612
(1985
).18.
19.
P. A.
Block
, M. D.
Marshall
, L. G.
Pedersen
, and R. E.
Miller
, J. Chem. Phys.
96
, 7321
(1992
).20.
G.
Columberg
, A.
Bauder
, N.
Heineking
, W.
Stahl
, and J.
Makarewicz
, Mol. Phys.
93
, 215
(1998
).21.
H. G.
Kjaergaard
, T. W.
Robinson
, D. L.
Howard
, J. S.
Daniel
, J. E.
Headrick
, and V.
Vaida
, J. Phys. Chem. A
107
, 10680
(2003
).22.
23.
E.
Bishenden
and D. J.
Donaldson
, J. Phys. Chem. A
102
, 4638
(1998
).24.
H.
Yang
, N. J.
Wright
, A. M.
Gagnon
, R. B.
Gerber
, and B. J.
Finlayson-Pitts
, Phys. Chem. Chem. Phys.
4
, 1832
(2002
).25.
J. M.
Standard
, I. A.
Buckner
, and D. H.
Pulsifer
, J. Mol. Struct.: THEOCHEM
673
, 1
(2004
).26.
A. F.
Voegele
, C. S.
Tautermann
, C.
Rauch
, T.
Loerting
, and K. R.
Liedl
, J. Phys. Chem. A
108
, 3859
(2004
).27.
K.
Matsumura
, F.
Lovas
, and R.
Suenram
, J. Chem. Phys.
91
, 5887
(1989
).28.
A.
Schriver
, L.
Schriver
, and J. P.
Perchard
, J. Mol. Spectrosc.
127
, 125
(1998
).29.
J. A.
Phillips
, M.
Canagaratna
, H.
Goodfriend
, and K. R.
Leopold
, J. Phys. Chem.
99
, 501
(1995
).30.
L.
Schriver
, D.
Carrere
, A.
Schriver
, and K.
Jaeger
, Chem. Phys. Lett.
181
, 505
(1991
).31.
T. L.
Tarbuck
and G. L.
Richmond
, J. Am. Chem. Soc.
127
, 16806
(2005
).32.
S.
Simon
, M.
Duran
, and J. J.
Dannenberg
, J. Chem. Phys.
105
, 11024
(1996
).33.
T.
Helgaker
, T. A.
Ruden
, P.
Jørgensen
, J.
Olsen
, and W.
Klopper
, J. Phys. Org. Chem.
17
, 913
(2004
).34.
A.
Halkier
, H.
Koch
, P.
Jørgensen
, O.
Christiansen
, I. M. B.
Nielsen
, and T.
Helgaker
, Theor. Chem. Acc.
97
, 150
(1997
).35.
T.
Helgaker
, J.
Gauss
, P.
Jørgensen
, and J.
Olsen
, J. Chem. Phys.
106
, 6430
(1997
).36.
T. H.
Dunning
, Jr., K. A.
Peterson
, and A. K.
Wilson
, J. Chem. Phys.
114
, 9244
(2001
).37.
A. K.
Wilson
and T. H.
Dunning
, Jr., J. Chem. Phys.
119
, 11712
(2003
).38.
39.
P.
Rodziewicz
, K. S.
Rutkowski
, S. M.
Melikova
, and A.
Koll
, ChemPhysChem
6
, 1282
(2005
).40.
J.-Q.
Sun
and K.
Ruedenberg
, J. Chem. Phys.
99
, 5257
(1993
).41.
F. F.
Muguet
and G. W.
Robinson
, J. Chem. Phys.
102
, 3648
(1995
).42.
See EPAPS Document No. E-JCPSA6-125-306639 for the geometries of the monomers, both calculated using and experimental, harmonic frequencies and optimized geometries in -matrix format. This document can be reached via a direct link in the online article’s HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
43.
H.-J.
Werner
, P. J.
Knowles
, R.
Lindh
et al., MOLPRO, Version 2002.6, a package of ab initio programs, 2003
.44.
M.
Hofmann
and P. v. R.
Schleyer
, J. Am. Chem. Soc.
116
, 4947
(1994
).45.
T. S.
Chen
and P. L. M.
Plummer
, J. Phys. Chem.
89
, 3689
(1985
).46.
P. M.
Holland
and A. W.
Castleman
, Jr., Chem. Phys. Lett.
56
, 11
(1978
).© 2006 American Institute of Physics.
2006
American Institute of Physics
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