An adiabatic linearized path integral approach for quantum time functions: Electronic transport in metal-molten salt solutions

作者：Causo MS; Ciccotti G; Montemayor D; Bonella S; Coker DF^*

来源：Journal of Physical Chemistry B, 2005, 109(14): 6855-6865.

DOI：10.1021/jp045208b

We generalize the linearized path integral approach to evaluate quantum time correlation functions for systems best described by a set of nuclear and electronic degrees of freedom, restricting ourselves to the adiabatic approximation. If the operators in the correlation function are nondiagonal in the electronic states, then this adiabatic linearized path integral approximation for the thermal averaged quantum dynamics presents interesting and distinctive features, which we derive and explore in this paper. The capability of these approximations to accurately reproduce the behavior of physical systems is demonstrated by calculating the diffusion constant for an excess electron in a metal-molten salt solution.

• 出版日期2005-4-14