Ultrafast Non-adiabatic Dynamics of Systems with Multiple Surface Crossing: A test of the Meyer-Miller Hamiltonian with Semiclassical Initial Value Representation Methods

E. A. CORONADO

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2001 vol. 349 p. 521 - 521

0009-2614

hree three-state models have been studied to test the capabilities of the Meyer?Miller Hamiltonian studying non-adiabatic photodissociation dynamics. within the framework of the semiclassical initial value representation (SC-IVR). The absorption spectra and the evolution of the electronic populations were calculated using the SC-IVR methodology, and they both show excellent agreement with accurate quantum results. A linearized version (LSC-IVR) was also tested, and it describes the dynamics well for short times but becomes less accurate at a longer time.