引用本文:
Shu Xia YIN, Yan WANG, Wen Lin FENG. Calculation of the Canonical Rate Constant for the Nonadiabatic Trapping Model Based on Unified Statistical Theory:A Test on The Exchange Reaction H2+H[J]. Chinese Chemical Letters,
1998, 9(2): 177-179.
Citation: Shu Xia YIN, Yan WANG, Wen Lin FENG. Calculation of the Canonical Rate Constant for the Nonadiabatic Trapping Model Based on Unified Statistical Theory:A Test on The Exchange Reaction H2+H[J]. Chinese Chemical Letters, 1998, 9(2): 177-179.
Citation: Shu Xia YIN, Yan WANG, Wen Lin FENG. Calculation of the Canonical Rate Constant for the Nonadiabatic Trapping Model Based on Unified Statistical Theory:A Test on The Exchange Reaction H2+H[J]. Chinese Chemical Letters, 1998, 9(2): 177-179.
Calculation of the Canonical Rate Constant for the Nonadiabatic Trapping Model Based on Unified Statistical Theory:A Test on The Exchange Reaction H2+H
摘要:
A new approach was employed to calculate the canonical (thermal) rate constant based on unified statistical theory. All information for the calculation was obtained from ab initio methods. The flux integral for any point of reaction coordinate was calculated by counting the number of quantum states and applied to determine the dividing surfaces along the intrinsic reaction coor-dinate (IRC). The classical exchange reaction H2+H, as an example, was investigated. The IRC for the reaction has been traced and detailed information of IRC was carried out at the QCISD/6-311G** level.The calculated rate constants are well consistent with the experimental results.
English
Calculation of the Canonical Rate Constant for the Nonadiabatic Trapping Model Based on Unified Statistical Theory:A Test on The Exchange Reaction H2+H
Abstract:
A new approach was employed to calculate the canonical (thermal) rate constant based on unified statistical theory. All information for the calculation was obtained from ab initio methods. The flux integral for any point of reaction coordinate was calculated by counting the number of quantum states and applied to determine the dividing surfaces along the intrinsic reaction coor-dinate (IRC). The classical exchange reaction H2+H, as an example, was investigated. The IRC for the reaction has been traced and detailed information of IRC was carried out at the QCISD/6-311G** level.The calculated rate constants are well consistent with the experimental results.
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