A MODEL FOR ELECTRON-NUCLEAR DYNAMICS OF A MONATOMIC CHAIN

被引：9
|
作者：
CALAIS, JL [1 ]
DEUMENS, E [1 ]
OHRN, Y [1 ]
机构：
[1] UNIV UPPSALA, QUANTUM CHEM GRP, S-75120 UPPSALA, SWEDEN
来源：
JOURNAL OF CHEMICAL PHYSICS | 1994年 / 101卷 / 05期
关键词：
D O I：
10.1063/1.467517
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：3989 / 4003
页数：15
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