聚合物中的电子关联函数和关联能

The Electron Correlation Function and Correlation Energy for Polymers

对于具有库仑相互作用的准—维材料导电聚合物,本文提出了一种新的准—维模型,从而得到了准—维体系的电子有效库仑势形式。并在相关基函数理论框架下,利用准—维电子体系的集体振荡行为,确定了具有库仑相互作用的二体关联的Jastrow-Feenberg-S-later多体变分波函数。通过对实空间关联函数的积分方程的求解以及对体系能量的变分计算,得到聚乙炔材料中的电子关联函数、关联能和多体波函数。本文得到的关联函数是恒正的,并且满足归一化条件。

In this paper, the new model of quasi One-dimension is mentioned for the polymers with Coulomb interaction, the effective form of the Coulomb interaction is derived.on the basis of the correlated wave function theory, the correlated many-body wave function of quasi One-dimensional electron system is determined by means of the behaviors of collective oscillation.The pair correlation function, correlation energy and many-body wave function for the polyacetylene (γ_s=2.3) obtained by solving the real space integral equation for the pair correlation function and using the variational calculation for energy of system.The pair correlation functions obtained in this paper are positive definite and satisfy the normalization condition.