Premium
Radial moment analysis of isovalent hybridization in N 2
Author(s) -
Aldrich Haven S.,
Aiken John,
Cusachs L. Chopin
Publication year - 1976
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560100605
Subject(s) - molecular orbital , localized molecular orbitals , molecular orbital theory , orbital hybridisation , slater type orbital , atomic physics , atomic orbital , chemistry , linear combination of atomic orbitals , non bonding orbital , moment (physics) , natural bond orbital , molecular orbital diagram , molecular physics , physics , computational chemistry , molecule , quantum mechanics , density functional theory , electron , organic chemistry
A radial moment analysis has been performed for the Hartree–Fock molecular orbitals of the nitrogen molecule. The objective of the analysis was to determine the extent of isovalent hybridization in even and odd sigma molecular orbitals. The radial moment analysis for the LC ‐ SCF ‐ AO fragments of the 2σ g , 2σ u , and 3σ g molecular orbitals substantiates Mulliken's earlier conjecture concerning promotion into 3 s atomic orbitals for the 3σ g molecular orbital. The concept of free isovalent hybridization is discussed in terms of the atomic orbital shape defined by the extracted moments.