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Ab initio molecular dynamics simulations of excited hydrogen halides and methyl halides

Kumar, Anupriya and Lee, Eun Cheol and Lee, Sik and Kolaski, Maciej (2009) Ab initio molecular dynamics simulations of excited hydrogen halides and methyl halides. In: Chemical physics letters, 482 (4-6). pp. 189-194.

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Abstract

Using excited-state ab initio molecular dynamics simulations employing the complete-active-space self-consistent-field approach, we study the mechanism of photodissociation in terms of time evolution of structure, kinetic energy, charges and potential energy for the first excited state of hydrogen halides and methyl halides. Although the hydrogen halides and methyl halides are similar in the photodissociation mechanism, their dynamics are slightly different. The presence of the methyl group causes delay in photodissociation as compared to hydrogen halides.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to Elsevier Science.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 07 Dec 2009 06:13
Last Modified: 19 Sep 2010 05:52
URI: http://eprints.iisc.ernet.in/id/eprint/24996

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