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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (9): 1343-1345.    下一篇

研究论文

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   

  1. 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   

  1. Department of Chemistry, Beijing Normal University
  • Published:2003-09-15

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用CASSCF以及B3LYP和MP2从头算方法，研究了Cl_2CO的基态，最低激发单态和 三态S_0，S_1，T_1的热能剖面。结果表明，Cl_2CO光分解为Cl + Cl + CO，这一 反应是通过协同非同步的机理实现的。就目前所知，本研究关于二氯甲醛光解离反 应的研究提供了三体协同非同步解离的第一个理论证据。

关键词: 甲醛 P, 解离, 从头计算法, 激发态

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

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