An examination of the expectation value profiles for average stretch and momentum in O-H and O-D bonds of the HOD molecule to determine their role in selective photodissociation

Sarma, Manabendra ; Adhikari, S. ; Mishra, Manoj K. (2008) An examination of the expectation value profiles for average stretch and momentum in O-H and O-D bonds of the HOD molecule to determine their role in selective photodissociation Journal of Physical Chemistry A, 112 (51). pp. 13302-13307. ISSN 1089-5639

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp803690r

Related URL: http://dx.doi.org/10.1021/jp803690r

Abstract

The expectation values for stretch and momentum in O-H and O-D bonds of the H-O-D molecule subjected to UV pulses effecting selective cleavage of these bonds have been analyzed to decipher the mechanistic basis of selective dissociation. Fully quantum dynamical calculations using both the ground and excited potential energy surfaces with different initial states and UV pulses reveal that prior stretch in a bond before transferring it to the repulsive first excited-state ensures preferential dissociation of this bond. The sampling of large stretch values and a quick downhill motion in the channel corresponding to dissociation of the prestretched bond on the upper surface are seen to underlie this preferential dissociation.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:20286
Deposited On:20 Nov 2010 14:44
Last Modified:08 Jun 2011 04:29

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