引用本文:
Qing Zhu ZHANG, Chun Sheng WANG, Yue Shu GU. Theoretical Investigation for the Abstraction Reaction of H with (CH3)3GeH[J]. Chinese Chemical Letters,
2002, 13(12): 1227-1230.
Citation: Qing Zhu ZHANG, Chun Sheng WANG, Yue Shu GU. Theoretical Investigation for the Abstraction Reaction of H with (CH3)3GeH[J]. Chinese Chemical Letters, 2002, 13(12): 1227-1230.
Citation: Qing Zhu ZHANG, Chun Sheng WANG, Yue Shu GU. Theoretical Investigation for the Abstraction Reaction of H with (CH3)3GeH[J]. Chinese Chemical Letters, 2002, 13(12): 1227-1230.
Theoretical Investigation for the Abstraction Reaction of H with (CH3)3GeH
摘要:
The abstraction reaction of H atom with (CH3)3GeH has been studied using ab initio molecular orbital theory. The kinetics calculation has been deduced using the canonical variational transition state theory (CVT) with the small-curvature tunneling correction method (SCT) over the temperature range of 200-3000 K. The CVT/SCT rate constants exhibit typical non-Arrhenius behavior, and a three-parameter rate-temperature formula has been fitted as follows:k=6.66×10- 18T2.33 exp(-60.3/T) (in units of cm3 molecule-1 s-1).
English
Theoretical Investigation for the Abstraction Reaction of H with (CH3)3GeH
Abstract:
The abstraction reaction of H atom with (CH3)3GeH has been studied using ab initio molecular orbital theory. The kinetics calculation has been deduced using the canonical variational transition state theory (CVT) with the small-curvature tunneling correction method (SCT) over the temperature range of 200-3000 K. The CVT/SCT rate constants exhibit typical non-Arrhenius behavior, and a three-parameter rate-temperature formula has been fitted as follows:k=6.66×10- 18T2.33 exp(-60.3/T) (in units of cm3 molecule-1 s-1).
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Key words:
- Trimethylgermane
- / ab initio calculation
- / variational transition state
- / rate constants
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