Medhi, C. ; Bhattacharyya, S. P. (1997) Transcription of the results of quantum chemical calculations in terms of the classical notion of molecular structures: the cases of some small carbonyls in the ground and excited states Proceedings of the Indian Academy of Sciences - Chemical Sciences, 109 (1). pp. 61-70. ISSN 0253-4134
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Official URL: http://www.ias.ac.in/j_archive/chemsci/109/3/61-70...
Related URL: http://dx.doi.org/10.1007/BF02871361
Abstract
Quantum chemical valence parameters of several carbonyl molecules in the ground and excited states are calculated by invoking the INDO-orthogonal gradient method in an MC-SCF framework. These parameters are then used to construct state-specific structural descriptions of these molecules in terms of superposition of several canonical structures. Photochemical reactivities of some of these molecules are sought to be explained on the basis of the picture that emerges.
Item Type: | Article |
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Source: | Copyright of this article belongs to Indian Academy of Sciences. |
Keywords: | INDO-orthogonal Gradient Method; MC-SCF Framework; Specific Structural Description |
ID Code: | 3137 |
Deposited On: | 11 Oct 2010 10:09 |
Last Modified: | 16 May 2016 13:59 |
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