We have performed molecular dynamics simulations on a system where electronic transitions are allowed anywhere in configuration space among any number of coupled states. A classical path theory based on the Hermite correction to the Gaussian wave packet expansion, proposed by Gert D. Billing [J. Chem. Phys. 107, 4286 (1997)] has been used. The calculations are carried out on the same model used by J. C. Tully [J. Chem. Phys. 93, 1061 (1990)] and the transition probabilities agree well with corresponding exact quantum mechanical results.
REFERENCES
1.
2.
3.
G. D. Billing, Encyclopedia of Computational Chemistry, edited by H. F. Schaefer III (Wiley, New York, 1998).
4.
5.
S. I.
Sawada
, R.
Heather
, B.
Jackson
, and H.
Metiu
, J. Chem. Phys.
83
, 3009
(1985
);R. B.
Gerber
, R.
Kosloff
, and M.
Berman
, Comput. Phys. Rep.
5
, 59
(1986
).6.
T. J.
Martinez
, M.
Ben-Nun
, and R. D.
Levine
, J. Phys. Chem.
100
, 7884
(1996
).7.
R. B.
Gerber
, V.
Buch
, and M. A.
Ratner
, J. Chem. Phys.
77
, 3022
(1982
);H.-D.
Meyer
, U.
Manthe
, and L. S.
Cederbaum
, Chem. Phys. Lett.
165
, 73
(1990
);8.
Chem. Phys. Lett. (in press);
Chem. Phys. Lett. (submitted).
9.
10.
11.
12.
13.
14.
15.
D. J.
Tannor
, A.
Besprozvannaya
, and C. J.
Williams
, J. Chem. Phys.
96
, 2998
(1992
).16.
17.
18.
19.
Z.
Kotler
, E.
Neria
, and A.
Nitzan
, Comput. Phys. Commun.
63
, 243
(1991
).
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1999
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