| Water dissociation on Cu (111): Effects of molecular orientation, rotation, and vibration on reactivity. | |
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MedLine Citation:
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PMID: 22957587 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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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. |
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Authors:
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Arobendo Mondal; H Seenivasan; Ashwani K Tiwari |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 137 ISSN: 1089-7690 ISO Abbreviation: J Chem Phys Publication Date: 2012 Sep |
Date Detail:
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Created Date: 2012-09-10 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 094708 Citation Subset: IM |
Affiliation:
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Indian Institute of Science Education and Research Kolkata, Mohanpur 741252, India. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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