Bhattacharyya, Sankar Prasad ; Banerjee, Manas (1980) An average "hole-potential" method for studying properties of molecules in excited states: a test calculation on thiophosgene Chemical Physics Letters, 75 (1). pp. 57-61. 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(80)80463-5
Abstract
An average hole-potential method (AHP) for studying molecular electronic structures and properties in excited states is suggested. The improved virtual orbitals (IVOs) prepared by this method are adapted to all possible transitions on the average. AHP calculations performed on the excited states of thiophosgene at the CNDO/2 level yield encouraging results.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 2970 |
| Deposited On: | 09 Oct 2010 10:26 |
| Last Modified: | 09 Oct 2010 10:26 |
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