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Analysis of the bonding nature of molecular orbitals through a one-electron partitioning of electronic energy
Date Issued
15-01-1982
Author(s)
Gopinathan, M. S.
Ravimohan, C.
Abstract
A virial partitioning of the electronic energy into contributions from individual electrons enables a quantitative estimate of the bonding nature or molecular orbitals. A bonding index for molecular orbitals is proposed. Numerical results arc reported for H2O, CO, HCHO and LiCN. © 1982.
Volume
85