化学学报 ›› 1979, Vol. 37 ›› Issue (1): 53-66. 上一篇    下一篇

论文

Hellmann-Feynman定理在化学键研究中的应用——双原子键的三中心静电模型

杨频   

  1. 山西大学化学系
  • 投稿日期:1977-09-25 发布日期:2013-06-03

THE APPLICATION OF HELLMANN-FEYNMAN PRINCIPLE ON RESEARCH OF CHEMICAL BOND——AN ELECTROSTATIC THREECENTER MODEL FOR DIATOMIC BONDS

YANG PIN   

  1. Department of Chemistry, Shansi University
  • Received:1977-09-25 Published:2013-06-03

本文提出了一个双原子键的三中心静电模型,并导出了支撑这个模型的有效键电荷等四个物理参量表达式,从而提供了一个定量研究一些物理化学现象的半经验方法.文中还利用这个方法导出了键矩、力常数、场梯度、晶体的非线性光学系数等重要物理量的理论公式.在不用可调整参数下所得各物理量的计算值同实测值基本相符.

An electrostatic three-center model with four parameters rm, q, ΔE and r for diatomic bonds was proposed, based on Hellmann-Feyniman theorem with some additional assumptions.Equations relating these four parameters with the effective nuclear charges and covalent radii of the atoms were derived.Molecular properties such as dipole moment, force constant, field gradient at the nucleus and nonlinear snscepti bility can be calculated in terms of these parameters.The results of calculation ase baeioal in agreement with experimental values.