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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

DSpace at IIT Bombay

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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
 
Creator SARMA, M
ADHIKARI, S
MISHRA, MK
 
Subject 1st absorption-band
dependent schrodinger-equation
model simulations
quantum control
water molecule
laser-pulse
dynamics
breaking
state
excitation
 
Description 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.
 
Publisher AMER CHEMICAL SOC
 
Date 2011-07-13T16:02:54Z
2011-12-26T12:47:57Z
2011-12-27T05:42:31Z
2011-07-13T16:02:54Z
2011-12-26T12:47:57Z
2011-12-27T05:42:31Z
2008
 
Type Article
 
Identifier JOURNAL OF PHYSICAL CHEMISTRY A, 112(51), 13302-13307
1089-5639
http://dx.doi.org/10.1021/jp803690r
http://dspace.library.iitb.ac.in/xmlui/handle/10054/3714
http://hdl.handle.net/10054/3714
 
Language en