Photodissociation Reaction of Phosgene-First Theoretical Evidence for the Asynchronously Concerted Three-body Decay

Acta Chimica Sinica ›› 2003, Vol. 61 ›› Issue (9): 1343-1345. Next Articles

Original Articles

二氯甲醛的光解离反应-三体协同非同步解离机理的第一个理论证据

王郁文;李全松;陈雪波;方维海

北京师范大学化学系

发布日期:2003-09-15

Photodissociation Reaction of Phosgene-First Theoretical Evidence for the Asynchronously Concerted Three-body Decay

Wang Yuwen;Li Quansong;Chen Xuebo;Fang Weihai

Department of Chemistry, Beijing Normal University

Published:2003-09-15

Abstract

The B3LYP, MP2 and CASSCF methods were used to optimize the potential energy surfaces for the C1_2CO dissociation in the S_0 , S_1 and T_1 states. An asynchronously concerted decay was found to be the dominant channel for the C1_2CO photodissociation at 235 ran. As far as we know, the present calculations provide the first theoretical evidence for the asynchronously concerted three-body decay.

Key words: FORMALDEHYDE P, DISSOCIATION, AB INITIO CALCULATION, EXCITED STATE

CLC Number:

O641

Cite this article

Wang Yuwen;Li Quansong;Chen Xuebo;Fang Weihai. Photodissociation Reaction of Phosgene-First Theoretical Evidence for the Asynchronously Concerted Three-body Decay[J]. Acta Chimica Sinica, 2003, 61(9): 1343-1345.

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二氯甲醛的光解离反应-三体协同非同步解离机理的第一个理论证据

Photodissociation Reaction of Phosgene-First Theoretical Evidence for the Asynchronously Concerted Three-body Decay

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