ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 2σg, 2σu, and 3σg molecular orbitals substantiates Mulliken's earlier conjecture concerning promotion into 3s atomic orbitals for the 3σg molecular orbital. The concept of free isovalent hybridization is discussed in terms of the atomic orbital shape defined by the extracted moments.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560100605
