Dynamics of gas-phase reactions of muonium

Bruce C. Garrett; Rozeanne Steckler; Donald G. Truhlar

doi:10.1007/BF02394985

Dynamics of gas-phase reactions of muonium

Bruce C. Garrett, Rozeanne Steckler, Donald G. Truhlar

Chemistry (Twin Cities)

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35 Scopus citations

Abstract

Applications of variational transition state theory with semiclassical adiabatic transmission coefficients to the reactions of muonium with H₂, D₂, F₂, and Cl₂ are reviewed. In addition new calculations are presented for the Mu+Cl₂ and Br₂ reactions. The comparison of calculated rate constants and kinetic isotope effects (KIE's) with experiment is used as a test of the validity of semiempirical potential energy surfaces. Furthermore the VTST-plus-tunneling calculations allow an analysis of the KIE's that identifies those features of the potential which control the isotope effects.

Original language	English (US)
Pages (from-to)	779-794
Number of pages	16
Journal	Hyperfine Interactions
Volume	32
Issue number	1-4
DOIs	https://doi.org/10.1007/BF02394985
State	Published - Dec 1 1986

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abstract = "Applications of variational transition state theory with semiclassical adiabatic transmission coefficients to the reactions of muonium with H2, D2, F2, and Cl2 are reviewed. In addition new calculations are presented for the Mu+Cl2 and Br2 reactions. The comparison of calculated rate constants and kinetic isotope effects (KIE's) with experiment is used as a test of the validity of semiempirical potential energy surfaces. Furthermore the VTST-plus-tunneling calculations allow an analysis of the KIE's that identifies those features of the potential which control the isotope effects.",

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T1 - Dynamics of gas-phase reactions of muonium

AU - Garrett, Bruce C.

AU - Steckler, Rozeanne

AU - Truhlar, Donald G.

PY - 1986/12/1

Y1 - 1986/12/1

N2 - Applications of variational transition state theory with semiclassical adiabatic transmission coefficients to the reactions of muonium with H2, D2, F2, and Cl2 are reviewed. In addition new calculations are presented for the Mu+Cl2 and Br2 reactions. The comparison of calculated rate constants and kinetic isotope effects (KIE's) with experiment is used as a test of the validity of semiempirical potential energy surfaces. Furthermore the VTST-plus-tunneling calculations allow an analysis of the KIE's that identifies those features of the potential which control the isotope effects.

AB - Applications of variational transition state theory with semiclassical adiabatic transmission coefficients to the reactions of muonium with H2, D2, F2, and Cl2 are reviewed. In addition new calculations are presented for the Mu+Cl2 and Br2 reactions. The comparison of calculated rate constants and kinetic isotope effects (KIE's) with experiment is used as a test of the validity of semiempirical potential energy surfaces. Furthermore the VTST-plus-tunneling calculations allow an analysis of the KIE's that identifies those features of the potential which control the isotope effects.

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JO - Hyperfine Interactions

JF - Hyperfine Interactions

IS - 1-4

ER -

Dynamics of gas-phase reactions of muonium

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