Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model

Xin Zhang; Guang Hui Yang; Ke Li Han; M. L. Wang; John Z.H. Zhang

doi:10.1063/1.1569475

Quantum dynamics study of isotope effect for H+CH₄ reaction using the SVRT model

Xin Zhang, Guang Hui Yang, Ke Li Han, M. L. Wang, John Z.H. Zhang

Eberly College of Science

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

28 Scopus citations

Abstract

The isotope effect of H+CH₄→H₂+CH₃ reaction on JG PES was studied using the SVRT model. Using a recently developed generalized SVRT (GSVRT) model, it was shown that the result of calculation for H+CH₄ using the basic SVRT model (4D) is generally accurate. Results were confirmed by a very recent calculation for H+CH₄ using a more elaborate 7D model.

Original language	English (US)
Pages (from-to)	9266-9271
Number of pages	6
Journal	Journal of Chemical Physics
Volume	118
Issue number	20
DOIs	https://doi.org/10.1063/1.1569475
State	Published - May 22 2003

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1569475

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title = "Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model",

abstract = "The isotope effect of H+CH4→H2+CH3 reaction on JG PES was studied using the SVRT model. Using a recently developed generalized SVRT (GSVRT) model, it was shown that the result of calculation for H+CH4 using the basic SVRT model (4D) is generally accurate. Results were confirmed by a very recent calculation for H+CH4 using a more elaborate 7D model.",

author = "Xin Zhang and Yang, {Guang Hui} and Han, {Ke Li} and Wang, {M. L.} and Zhang, {John Z.H.}",

year = "2003",

month = may,

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language = "English (US)",

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journal = "Journal of Chemical Physics",

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T1 - Quantum dynamics study of isotope effect for H+CH4 reaction using the SVRT model

AU - Zhang, Xin

AU - Yang, Guang Hui

AU - Han, Ke Li

AU - Wang, M. L.

AU - Zhang, John Z.H.

PY - 2003/5/22

Y1 - 2003/5/22

N2 - The isotope effect of H+CH4→H2+CH3 reaction on JG PES was studied using the SVRT model. Using a recently developed generalized SVRT (GSVRT) model, it was shown that the result of calculation for H+CH4 using the basic SVRT model (4D) is generally accurate. Results were confirmed by a very recent calculation for H+CH4 using a more elaborate 7D model.

AB - The isotope effect of H+CH4→H2+CH3 reaction on JG PES was studied using the SVRT model. Using a recently developed generalized SVRT (GSVRT) model, it was shown that the result of calculation for H+CH4 using the basic SVRT model (4D) is generally accurate. Results were confirmed by a very recent calculation for H+CH4 using a more elaborate 7D model.

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 20

ER -

Quantum dynamics study of isotope effect for H+CH₄ reaction using the SVRT model

Abstract

All Science Journal Classification (ASJC) codes

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