Banerjee, Manas ; Bhattacharyya, Sankar Prasad (1985) The INDO/2-AHP (average hole potential) method for excited states: comparison with the simple INDO/2-HP (hole potential) method International Journal of Quantum Chemistry, 28 (5). pp. 565-571. ISSN 0020-7608
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qua.560...
Related URL: http://dx.doi.org/10.1002/qua.560280503
Abstract
The INDO/2 version of the average hole potential (AHP) model is analyzed. The model is applied to study the geometric features, molecular inversion barriers, singlet-triplet splittings, etc., of a few small carbonyl molecules (H2CO, HFCO, F2CO) in the 1,3nπ∗ states with partial as well as complete optimization of all geometric parameters in the excited states. The results are compared with those obtained by a simple hole-potential (HP) model.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| ID Code: | 3181 |
| Deposited On: | 11 Oct 2010 10:03 |
| Last Modified: | 24 Jan 2011 07:50 |
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