Molecular potential energy surface constructed from ab initio interpolation for HCN super(-) + H reaction and deuterated analogues

A classical study for constructing potential energy surface from ab initio electronic energy of molecular fragments was presented for HCN super(-) + H reaction and deuterated analogues. The classical trajectory was studied on this surface to determine the reaction probability. Reaction probability w...

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Bibliographic Details
Published inMolecular physics Vol. 115; no. 7; pp. 860 - 868
Main Authors Sharafdini, Raziyeh, Ramazani, Shapour
Format Journal Article
LanguageEnglish
Published 03.04.2017
Subjects
Cross sections
Deuteration
Fragments
Interpolation
Mathematical analysis
Potential energy
Rate constants
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Summary:A classical study for constructing potential energy surface from ab initio electronic energy of molecular fragments was presented for HCN super(-) + H reaction and deuterated analogues. The classical trajectory was studied on this surface to determine the reaction probability. Reaction probability was used to calculate others observable properties like rate constant and cross section. Rate constants expressions were reported for all reactions. Influence of translation energy of fragments on the reaction probability and reaction cross section was also studied. Nonlinear least-squares fitting was also used to calculate the rate constants expressions. Deuterium was used instead of hydrogen atom to observe the effect of mass of attacking atoms and target molecule on the reaction probability and reaction rate.
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ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2017.1290841