MCSCF STUDIES ON THE IRC AND REACTION RATE CONSTANTS FOR THE DEHYDROGENATION REACTION OF VINYL RADICAL

De Cai FANG Xiao Yuan FU. Chemistry Department; Beijing Normal University; Beijing 100875

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MCSCF STUDIES ON THE IRC AND REACTION RATE CONSTANTS FOR THE DEHYDROGENATION REACTION OF VINYL RADICAL

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The transition state(TS) and Intrinsic Reaction Coordinate (IRC) for the titled reaction were traced by means of MCSCF/6-31G (210 configurations). The reaction activation energy of this reaction is 140.2KJ/mol. The reaction rate constants of five temperetures were calculated by CVT involving the tunneling effects.

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《中国化学快报：英文版》 |1993年第5期|421-422|共2页
作者
De Cai FANG Xiao Yuan FU. Chemistry Department; Beijing Normal University; Beijing 100875;
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正文语种 chi
中图分类化学;
关键词
titled; tunneling; RATE; constants; traced; 班州; elude; 孙一; 台五; approx;

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MCSCF STUDIES ON THE IRC AND REACTION RATE CONSTANTS FOR THE DEHYDROGENATION REACTION OF VINYL RADICAL

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