Gaussian wavepacket propagation

The standard semiclassical methods are surface hopping and Ehrenfest dynamics (also known as the classical path (CP) method [197]), and they will be outlined below. More details and comparisons can be found in [30-32]. The multiple spawning method, based on Gaussian wavepacket propagation, is also outlined below. See [1] for further infomiation on both quantum and semiclassical non-adiabatic dynamics methods. 

B. Semiclassical Herman-Kluk-Type Frozen Gaussian Wavepacket Propagation Method... 

Gaussian wavepacket propagation, 377-381 initial condition selection, 373-377 nuclear Schrodinger equation, 363-373 Adiabatic-to-diabatic transformation (ADT). 

Eckart conditions, Renner-Teller effect, triatomic molecules, 610-615 Ehrenfest dynamics, direct molecular dynamics error sources, 403—404 Gaussian wavepacket propagation, 378-383 molecular mechanics valence bond (MMVB), 409-411... 

Herman-Kluk method, direct molecular dynamics, Gaussian wavepacket propagation, 380—381 Hermite basis functions ... 

Gaussian wavepacket propagation, 380—381 nuclear motion Schrodinger equation, 364— 373... 

As long as the photodissociation reaction is fairly direct, the time-dependent formulation is fruitful and provides insight into both the process itself and the relationship of the final-state distributions to the absorption spectrum features. Moreover, solution of the time-dependent Schrodinger equation is feasible for these short-time evolutions, and total and partial cross sections may be calculated numerically.5 Finally, in those cases where the wavepacket remains well localized during the entire photodissociation process, a semi-classical gaussian wavepacket propagation will yield accurate results for the various physical quantities of interest.6... 

D. Gaussian Wavepacket Propagation Vibronic Coupling and Non-Adiabatic Effects... 

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