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The Bonding Nature of the Canonical Molecular Orbitals in Simple Diatomic Molecules
Author(s) -
Chang TseChiang
Publication year - 1996
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199600001
Subject(s) - natural bond orbital , molecular orbital diagram , chemistry , molecular orbital , molecular orbital theory , three center two electron bond , localized molecular orbitals , orbital hybridisation , valence bond theory , basis set , bond order , slater type orbital , non bonding orbital , pi bond , computational chemistry , molecule , bond length , density functional theory , organic chemistry
The bonding nature of the canonical molecular orbitals 2σg, 2σu and 3σg in the molecules N 2 ,O 2 , F 2 and the related analogous molecular orbitals in the molecules P 2 and CO, is analysed using Weinhold's natural bond orbital set. When the canonical molecular orbitals can be well localized into natural bond orbitals, the covalent bond can be completely attributed to the bonding type natural bond orbitals. The decomposition of canonical molecular orbitals into the natural bond orbital basis then gives the weighted bond order as the component of the bonding portion in the canonical molecular orbital. The weighted bond order results match the photoelectron spectroscopy assignment quite satisfactorily.