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Accession Number:
ADA279652
Title:
A Model for Electron Nuclear Dynamics of a Monatomic Chain
Descriptive Note:
Technical rept. no. 3
Corporate Author:
FLORIDA UNIV GAINESVILLE QUANTUM THEORY PROJECT
Report Date:
1994-05-16
Pagination or Media Count:
31.0
Abstract:
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.
Distribution Statement:
APPROVED FOR PUBLIC RELEASE