物理化学学报 >> 1986, Vol. 2 >> Issue (02): 190-191.doi: 10.3866/PKU.WHXB19860214

研究简报 上一篇    

非正交定域分子轨道及其Fock能量的传递特性

王家振; 曹小平; 廖沐真   

  1. 清华大学化学与化学工程系
  • 收稿日期:1985-04-10 修回日期:1985-06-19 发布日期:1986-04-15

THE TRANSFERABILITIES OF NON-ORTHOGONAL LOCALIZED MOLECULAR ORBITALS AND FOCK ENERGIES

Wang Jiazhen; Cao Xiaoping; Liao Muzhen   

  1. Department of Chemistry and Chemical Engineering, Tsinghua University
  • Received:1985-04-10 Revised:1985-06-19 Published:1986-04-15

Abstract: The non-orthogonal localized molecular orbitals (NOLMO) and Fock energies of σ_(C-H) and σ_(C-C) bonding orbitals, and inner shell orbitals of carbon atoms in various hybridized molecules were evaluated. It was shown that NOLMO and the Fock energies are transferable among various hybridized molecules. It is possible, therefore, to calculate certain chemical and physical properties of big molecules by means of NOLMO of small molecules.