Document Detail

Water dissociation on Cu (111): Effects of molecular orientation, rotation, and vibration on reactivity.
MedLine Citation:
PMID:  22957587     Owner:  NLM     Status:  In-Data-Review    
Three-dimensional time-dependent quantum mechanical method has been used to study the influence of orientation, rotation, and vibration on the dissociation of water molecule on Cu(111) surface, using London-Eyring-Polanyi-Sato potential energy surface. Our calculations show that dependency of dissociation probability on the initial orientation of the molecule changes with the vibrational state of the molecule. It has also been found that for v(0) = 0 and 1, where v(0) stands for the vibrational state of the pseudo diatomic HO-H, the rotational excitation of the molecule increases the reactivity, whereas for v(0) = 2, the rotational excitation of the molecule decreases the reactivity. Vibrational excitation of the molecule greatly enhances the dissociation probability.
Arobendo Mondal; H Seenivasan; Ashwani K Tiwari
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Sep 
Date Detail:
Created Date:  2012-09-10     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  094708     Citation Subset:  IM    
Indian Institute of Science Education and Research Kolkata, Mohanpur 741252, India.
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