화학공학소재연구정보센터
Journal of Chemical Physics, Vol.111, No.1, 48-53, 1999
The Hermite correction method for nonadiabatic transitions
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.