Citation: Shu Xia YIN, Yan WANG, WenLin FENG. A Theoretical Study on Nonadiabatic Trapping Models of the Reaction NH+H←→N+H₂[J]. Chinese Chemical Letters, ;1999, 10(3): 207-208. shu

A Theoretical Study on Nonadiabatic Trapping Models of the Reaction NH+H←→N+H₂

Department of Chemistry, Beijing Normal University, Beijing 100873

Received Date: 6 November 1998

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

The properties of nonadiabatic trapping models of the reaction NH+H -N+H₂ are investigated in a collinear model as well as a non-collinear thermal reaction on the basis of the intrinsic reaction coordinate (IRC) information obtained by ab initio calculations at QCISD/631IG** level.Using the unified statistical theory fornonadiabatic trapping models.the thermal rate constants over the temperature range of 2000-3000K are computed which are in excellent agreement with the experiment results.
- Intrinsic reaction coordinate (IRC),
- unified statistical theory (UST),
- nonadiabatic trapping model,
- thermal rate constant
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