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. shu

Calculation of the Canonical Rate Constant for the Nonadiabatic Trapping Model Based on Unified Statistical Theory:A Test on The Exchange Reaction H₂+H

Chemistry Department, Bejing Normal University, Beijing 100875

Received Date: 2 July 1997

Fund Project: This project is supported by the Foundation of the State Education commission of China.

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.
- unified statistical theory,
- intrinsic reaction coordinate (IRC),
- canonical rate constants
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