Variational transition state theory and quasiclassical trajectory studies of the H2+OH→H+H2O reaction and some isotopic variants

Diego Troya; Matthew J. Lakin; George C. Schatz; Miguel González

doi:10.1063/1.1382646

Variational transition state theory and quasiclassical trajectory studies of the H₂+OH→H+H₂O reaction and some isotopic variants

Diego Troya^*, Matthew J. Lakin, George C. Schatz, Miguel González

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

37 Scopus citations

Abstract

Two new analytical potential energy surfaces (QC and WSLFH) for H₃O were characterized by calculating cross sections and rate constants for OH+H₂, some isotopomers, and the reverse reaction. This extensive application was made possible by considering approximate procedures, namely, the QCT and VTST methods. The calculations show that the QC and WSLFH surfaces give almost identical cross sections for OH+H₂.

Original language	English (US)
Pages (from-to)	1828-1842
Number of pages	15
Journal	Journal of Chemical Physics
Volume	115
Issue number	4
DOIs	https://doi.org/10.1063/1.1382646
State	Published - Jul 22 2001

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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abstract = "Two new analytical potential energy surfaces (QC and WSLFH) for H3O were characterized by calculating cross sections and rate constants for OH+H2, some isotopomers, and the reverse reaction. This extensive application was made possible by considering approximate procedures, namely, the QCT and VTST methods. The calculations show that the QC and WSLFH surfaces give almost identical cross sections for OH+H2.",

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AU - Schatz, George C.

AU - González, Miguel

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AB - Two new analytical potential energy surfaces (QC and WSLFH) for H3O were characterized by calculating cross sections and rate constants for OH+H2, some isotopomers, and the reverse reaction. This extensive application was made possible by considering approximate procedures, namely, the QCT and VTST methods. The calculations show that the QC and WSLFH surfaces give almost identical cross sections for OH+H2.

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Variational transition state theory and quasiclassical trajectory studies of the H₂+OH→H+H₂O reaction and some isotopic variants

Abstract

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