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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/3714

Title: 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
Authors: SARMA, M
ADHIKARI, S
MISHRA, MK
Keywords: 1st absorption-band
dependent schrodinger-equation
model simulations
quantum control
water molecule
laser-pulse
dynamics
breaking
state
excitation
Issue Date: 2008
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY A, 112(51), 13302-13307
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.
URI: http://dx.doi.org/10.1021/jp803690r
http://dspace.library.iitb.ac.in/xmlui/handle/10054/3714
http://hdl.handle.net/10054/3714
ISSN: 1089-5639
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