화학공학소재연구정보센터
Journal of Chemical Physics, Vol.101, No.5, 3989-4003, 1994
A Model for Electron-Nuclear Dynamics of a Monatomic Chain
The electron nuclear dynamics (END) approach is developed for a linear chain in a parametrized model inspired by the PPP (Pariser-Parr-Pople) model. Particular attention is given to the model parameters, and the choice of basis functions in this time-dependent theory. The resulting equations of motion include electronic-vibrational couplings. Explicit analysis of the simplest model leads to coupling between the highest frequency longitudinal vibrational mode and the electrons.