Banerjee, Manas ; Bhattacharyya, Sankar Prasad (1982) Semiempirical molecular orbital studies on the electronic structure of molecules in excited states: the INDO/2-VN- 1 potential model : part I Journal of Molecular Structure: Theochem, 87 (1). pp. 31-41. ISSN 0166-1280
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Official URL: http://dx.doi.org/10.1016/0166-1280(82)80013-4
Related URL: http://dx.doi.org/10.1016/0166-1280(82)80013-4
Abstract
The performance of the VN-1 potential model at the INDO/2 level of approximation in the calculation of transition energy, singlet-triplet splitting, change in molecular structure, inversion barrier and electron-density distribution in the excited electronic states of a few simple carbonyls is analysed. The method turns out to be reasonably successful in many ways.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 2947 |
| Deposited On: | 09 Oct 2010 10:29 |
| Last Modified: | 24 Jan 2011 08:12 |
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