Semiclassical-limit molecular dynamics on multiple electronic surfaces

Martens, Craig C.; Jian-Yun Fang
March 1997
Journal of Chemical Physics;3/22/1997, Vol. 106 Issue 12, p4918
Academic Journal
Presents an approach to treating many-body molecular dynamics on coupled electronic surfaces. Basis of the method on a semiclassical limit of the quantum Liouville equation; Description of both the nuclear probability densities on the coupled surfaces and the coherences between the electronic states; Augmentation of the Hamiltonian dynamics in the evolution of the distribution.


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