Acta Chimica Sinica ›› 1979, Vol. 37 ›› Issue (1): 53-66. Previous Articles     Next Articles

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

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.