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Citation: Wang Jiazhen, Cao Xiaoping, Liao Muzhen. THE TRANSFERABILITIES OF NON-ORTHO NAL LOCALIZED MOLECULAR ORBITALS AND FOCK ENERGIES[J]. Acta Physico-Chimica Sinica, ;1986, 2(02): 190-191. doi: 10.3866/PKU.WHXB19860214 shu

THE TRANSFERABILITIES OF NON-ORTHO NAL LOCALIZED MOLECULAR ORBITALS AND FOCK ENERGIES

1.
Department of Chemistry and Chemical Engineering, Tsinghua University

Received Date: 10 April 1985
Available Online: 15 April 1986

The non-ortho nal 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.
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