2011•Unpublished venueRequires access

Bonding Energy of a Molecular Orbital(II)——Ab initio Calculation

Shen Er-zhong Yang Zhong-zhi

Abstract

Calculation of the bonding energy of a molecular orbital for a series of small molecules has been carried out by using ab initio STO-3G method. The results obtained demonstrate that the concept of the molecular orbital bonding energy is applicable for judging whether a molecular orbital is bonding, nonbonding or antibonding besides Mulliken overlap criterion.

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Available abstract

Key concepts: Antibonding molecular orbital, Molecular orbital, Non-bonding orbital, Ab initio, Molecular orbital diagram, Molecular orbital theory, Orbital overlap, Series (stratigraphy)