Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
112 (2000), S. 6097-6103
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The coupled Schrödinger equations that describe nonadiabatic dynamics are recast using the Bohm formulation of quantum mechanics. The resulting coupled Bohm equations are solved numerically for two scattering models, giving results that are essentially identical to wave-packet solution of the original coupled Schrödinger equations. The classical limit of the set of coupled Bohm equations is then described, producing a mixed quantum-classical theory incorporating classical-like motion on each potential energy surface accompanied by quantum transitions between the quantum states. Numerical tests of the mixed quantum-classical method are in excellent agreement with the accurate full-quantum results for the model problems. The method is contrasted with the related surface-hopping approach. It is shown that computing the dynamics of a distribution of classical particles is more consistent and more accurate than computing the motion of independent point particles as with surface hopping. © 2000 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.481211
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