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

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

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摘要 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. 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.

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

出处《Chinese Chemical Letters》 SCIE CAS CSCD 1993年第5期421-422,共2页 中国化学快报（英文版）

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

分类号 O6 [理学—化学]

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Chinese Chemical Letters

1993年第5期

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

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