The topological partitioning of electronic properties approach at Hartree–Fock level is used to investigate charge transfer response in a water dimer. Distributed polarizability components are employed to calculate the change in electron density under external fields. Field-induced charge flow between the water monomers is most significant along the direction of the hydrogen bond. The molecular polarizability of the molecules in the dimer is reduced owing to formation of the hydrogen bond.
REFERENCES
1.
2.
J. G.
Ángyán
, G.
Jansen
, M.
Loos
, C.
Hättig
, and B. A.
Heß
, Chem. Phys. Lett.
219
, 267
(1994
).3.
R. W. F. Bader, Atoms in Molecules—A Quantum Theory (Oxford University Press, Oxford, 1990).
4.
P. L. A. Popelier, Atoms in Molecules—An Introduction (Pearson Education, Harlow, 2000).
5.
G. J. B.
Hurst
, M.
Dupuis
, and E.
Clementi
, J. Chem. Phys.
89
, 385
(1988
).6.
7.
8.
R. McWeeny, Methods of Molecular Quantum Mechanics (Academic, New York, 1989).
9.
10.
11.
12.
G.
Jansen
, C.
Hättig
, B. A.
Heß
, and J. G.
Ángyán
, Mol. Phys.
88
, 69
(1996
).13.
C.
Hättig
, G.
Jansen
, B. A.
Heß
, and J. G.
Ángyán
, Mol. Phys.
91
, 145
(1997
).14.
A. J.
Stone
, C.
Hättig
, G.
Jansen
, and J. G.
Ángyán
, Mol. Phys.
89
, 595
(1996
).15.
16.
C.
Hättig
, G.
Jansen
, B. A.
Heß
, and J. G.
Ángyán
, Can. J. Chem.
74
, 976
(1996
).17.
J.-C.
Soetens
, G.
Jansen
, and C.
Millot
, Mol. Phys.
96
, 1003
(1999
).18.
E. R.
Batista
, S. S.
Xantheas
, and H.
Jónsson
, J. Chem. Phys.
111
, 6011
(1999
).19.
R.
Specchio
, A.
Famulari
, M.
Sironi
, and M.
Raimondi
, J. Chem. Phys.
111
, 6204
(1999
).20.
21.
A.
Milet
, R.
Moszynski
, P. E. S.
Wormer
, and A.
van der Avoird
, J. Phys. Chem. A
103
, 6811
(1999
).22.
23.
A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (McGraw-Hill, London, 1989).
24.
M. J. Frisch, G. W. Trucks, H. B. Schlegel et al. GAUSSIAN 94 (Revision A.1), Gaussian Inc., Pittsburgh, PA, 1995.
25.
MORPHY01, a program written by P. L. A. Popelier with a contribution from R. G. A. Bone, D. Kosov and M. in het Panhuis, UMIST, Manchester, U.K. (2000).
26.
27.
28.
G. Jansen, C. Hättig, and J. G. Ángyán, CAUCHY—A TDHF program for distributed polarizabilities (1994).
29.
30.
31.
32.
33.
E. M.
Mas
, R.
Bukowski
, K.
Szalewicz
, G. C.
Groenenboom
, P. E. S.
Wormer
, and A.
van der Avoird
, J. Chem. Phys.
113
, 6687
(2000
).34.
P. L.
Silvestrelli
and M.
Parrinello
, J. Chem. Phys.
111
, 3572
(1999
).35.
E. R.
Batista
, S. S.
Xantheas
, and H.
Jónsson
, J. Chem. Phys.
112
, 3285
(2000
).36.
W. G. J.
Hol
, P. T.
van Duijnen
, and H. J. C.
Berendsen
, Nature (London)
273
, 443
(1978
).37.
38.
39.
40.
41.
42.
43.
44.
M. A.
Carignano
, G.
Karlström
, and P.
Linse
, J. Phys. Chem. B
101
, 1142
(1997
).45.
H.
Reis
, M. G.
Papadopoulos
, C.
Hättig
, J.
Ángyán
, and R. W.
Munn
, J. Chem. Phys.
112
, 6161
(2000
).46.
47.
R. M.
Stevens
, R. M.
Pitzer
, and W. N.
Lipscomb
, J. Chem. Phys.
38
, 550
(1963
).48.
C. G. Gray and K. E. Gubbins, Theory of Molecular Fluids, Vol. 1 (Clarendon, London, 1984).
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