Gopinathan, M. S. ; Ravimohan, C. (1982) Analysis of the bonding nature of molecular orbitals through a one-electron partitioning of electronic energy Chemical Physics Letters, 85 (3). pp. 307-312. ISSN 0009-2614
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...
Related URL: http://dx.doi.org/10.1016/0009-2614(82)80299-6
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 15168 |
| Deposited On: | 13 Nov 2010 06:35 |
| Last Modified: | 02 Jun 2011 07:03 |
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