Acta Phys. -Chim. Sin. ›› 1986, Vol. 2 ›› Issue (02): 190-191.doi: 10.3866/PKU.WHXB19860214

• Note • Previous Articles    

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.