Photodecomposition of acetyl chloride on the excited singlet state surface

Sumathi, R and Chandra, AK (1993) Photodecomposition of acetyl chloride on the excited singlet state surface. In: The Journal of Chemical Physics, 99 (9). pp. 6531-6536.

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Abstract

We investigate the plausible mechanism of fast decomposition of acetyl chloride upon $^1n\pi^*$(CO) excitation through the selective C-Cl bond-fission on the lowest excited singlet state surface using ab initio quantum chemical methods. Effects of zero point energy corrections and of electron correlation have been considered. The pathway involves dissociation, via a $\phi_{Cl}\phi^*_{CO}$ and a $\phi_{Cl}\phi^*_{C-Cl}$ configurations where $\phi$'s stand for wave functions of $\sigma$ -molecular orbitals.

Item Type:	Journal Article
Publication:	The Journal of Chemical Physics
Publisher:	American Institute of Physics
Additional Information:	Copyright of this article belongs to American Institute of Physics.
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	04 Jul 2006
Last Modified:	19 Sep 2010 04:29
URI:	http://eprints.iisc.ac.in/id/eprint/7851

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