Direct ab initio dynamics study on the largest methylgermane reaction GeH(CH3)3 + H → Ge(CH3)3 + H2

Yang Wu; Yi Hong Ding; Jing Fa Xiao; Ze Sheng Li; Xu Ri Huang; Chia Chung Sun

doi:10.1016/S0301-0104(02)00326-9

Direct ab initio dynamics study on the largest methylgermane reaction GeH(CH₃)₃ + H → Ge(CH₃)₃ + H₂

Yang Wu, Yi Hong Ding^*, Jing Fa Xiao, Ze Sheng Li, Xu Ri Huang, Chia Chung Sun

^*Corresponding author for this work

Jilin University

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

1 Citation (Scopus)

Abstract

Direct ab initio dynamics calculations have been performed on the reaction of atomic hydrogen with the largest methylgermane GeH(CH₃)₃ over a wide temperature range 200-2000 K. The minimum energy path (MEP) for the reaction is calculated at the MP2/6-31+G(d) level, and the energies along the MEP are further refined using the G2 method. The obtained CVT/SCT thermal constants are in reasonable agreement with available experimental values within 298-510 K. For the title reaction, the variational effect should not be neglected over the whole considered temperature range, while the small curvature tunneling effect is only important in the lower temperature range.

Original language	English
Pages (from-to)	1-7
Number of pages	7
Journal	Chemical Physics
Volume	278
Issue number	1
DOIs	https://doi.org/10.1016/S0301-0104(02)00326-9
Publication status	Published - 15 Apr 2002
Externally published	Yes

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Wu, Y., Ding, Y. H., Xiao, J. F., Li, Z. S., Huang, X. R., & Sun, C. C. (2002). Direct ab initio dynamics study on the largest methylgermane reaction GeH(CH₃)₃ + H → Ge(CH₃)₃ + H₂. Chemical Physics, 278(1), 1-7. https://doi.org/10.1016/S0301-0104(02)00326-9

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title = "Direct ab initio dynamics study on the largest methylgermane reaction GeH(CH3)3 + H → Ge(CH3)3 + H2",

abstract = "Direct ab initio dynamics calculations have been performed on the reaction of atomic hydrogen with the largest methylgermane GeH(CH3)3 over a wide temperature range 200-2000 K. The minimum energy path (MEP) for the reaction is calculated at the MP2/6-31+G(d) level, and the energies along the MEP are further refined using the G2 method. The obtained CVT/SCT thermal constants are in reasonable agreement with available experimental values within 298-510 K. For the title reaction, the variational effect should not be neglected over the whole considered temperature range, while the small curvature tunneling effect is only important in the lower temperature range.",

author = "Yang Wu and Ding, {Yi Hong} and Xiao, {Jing Fa} and Li, {Ze Sheng} and Huang, {Xu Ri} and Sun, {Chia Chung}",

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AU - Wu, Yang

AU - Ding, Yi Hong

AU - Xiao, Jing Fa

AU - Li, Ze Sheng

AU - Huang, Xu Ri

AU - Sun, Chia Chung

PY - 2002/4/15

Y1 - 2002/4/15

N2 - Direct ab initio dynamics calculations have been performed on the reaction of atomic hydrogen with the largest methylgermane GeH(CH3)3 over a wide temperature range 200-2000 K. The minimum energy path (MEP) for the reaction is calculated at the MP2/6-31+G(d) level, and the energies along the MEP are further refined using the G2 method. The obtained CVT/SCT thermal constants are in reasonable agreement with available experimental values within 298-510 K. For the title reaction, the variational effect should not be neglected over the whole considered temperature range, while the small curvature tunneling effect is only important in the lower temperature range.

AB - Direct ab initio dynamics calculations have been performed on the reaction of atomic hydrogen with the largest methylgermane GeH(CH3)3 over a wide temperature range 200-2000 K. The minimum energy path (MEP) for the reaction is calculated at the MP2/6-31+G(d) level, and the energies along the MEP are further refined using the G2 method. The obtained CVT/SCT thermal constants are in reasonable agreement with available experimental values within 298-510 K. For the title reaction, the variational effect should not be neglected over the whole considered temperature range, while the small curvature tunneling effect is only important in the lower temperature range.

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Direct ab initio dynamics study on the largest methylgermane reaction GeH(CH₃)₃ + H → Ge(CH₃)₃ + H₂

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