Momentum space investigation of C2v dissociation of water

Gadre, Shridhar R. ; Kulkarni, Sudhir A. (1993) Momentum space investigation of C2v dissociation of water Proceedings of the Indian Academy of Sciences - Chemical Sciences, 105 (2). pp. 149-153. ISSN 0253-4134

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The momentum space perspective of a typical dissociative reaction viz. that of H2O along a C2v constrained path is brought out. The tool for the investigation of such a reaction path is provided by the distinctive topography of molecular electron momentum densities (EMD's). The EMD as well as Laplacian of EMD at p=0 are seen to follow the reaction path. The most important outcome of this work is that the information around p=0 seems to be sufficient for the momentum space follow-up of a chemical reaction. Qualitative features of the EMD topography for this reaction seem to remain unaffected by the choice of basis-set beyond double-zeta quality. The inclusion of correlation has seemingly no major effects on the qualitative nature of molecular EMD topographies.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Chemical Reaction; Momentum Space; Topography; Critical Points; Electron Momentum Density
ID Code:10545
Deposited On:04 Nov 2010 05:11
Last Modified:16 May 2016 20:08

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