Electronically Nonadiabatic Dynamics via Semiclassical Initial Value Methods
نویسندگان
چکیده
منابع مشابه
Electronically nonadiabatic dynamics via semiclassical initial value methods.
In the late 1970s Meyer and Miller (MM) [J. Chem. Phys. 1979, 70, 3214.] presented a classical Hamiltonian corresponding to a finite set of electronic states of a molecular system (i.e., the various potential energy surfaces and their couplings), so that classical trajectory simulations could be carried out by treating the nuclear and electronic degrees of freedom (DOF) in an equivalent dynamic...
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The initial value representation (IVR) of semiclassical (SC) theory is used in conjunction with the Meyer-Miller/Stock-Thoss description of electronic degrees of freedom in order to treat electronically nonadiabatic processes. It is emphasized that the classical equations of motion for the nuclear and electronic degrees of freedom that emerge in this description are precisely the Ehrenfest equa...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2009
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp809907p