Citation: Xian Yong PANG, Yan WANG, Yong Ping YANG, Wen Lin FENG, Shao Wen ZhANG. THEORETICAL STUDIES ON THE INTRINSIC REACTION COORDINATE OF THE REACTION HCO+HNO₂→HCHO+NO₂[J]. Chinese Chemical Letters, ;1996, 7(2): 157-158. shu

THEORETICAL STUDIES ON THE INTRINSIC REACTION COORDINATE OF THE REACTION HCO+HNO₂→HCHO+NO₂

a Department of applied Chemistry, Taiyuan Industrial University, Taiyuan, 030024;
b Chemistry Department of Beijing Normal University, Beijing, 100875;
c Chemistrv Department of Jiamusi Teacher's College, Jiamusi, 154007

Received Date: 8 June 1995

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

The geometries of the reactants,the transition states(TS) and the products for the reaction HCO+HNO₂→HCHO+NO₂ have been optimized by using the energy gradient approach at UHF/6-31G level,and the energies were corrected at the MP2/6-31G level.The calculated barrier(48.15KJ·mol^-1) for the reaction is in reasonable agreement with the experimental data (28.84±2.51KJ·mol^-1).The Intrinsic Reaction Coordinate (IRC) for the reaction is traced by using Morokuma's magnitude method.The variations of the geometries and the potentials for the reaction system are elucidated along the IRC.
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