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化学学报
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化学学报 ›› 1995, Vol. 53 ›› Issue (2): 130-134. 上一篇    下一篇

研究论文

乙烯酮光解途径的从头算研究

陈宝吉;陈德展;刘奉岭;宁世光   

  1. 山东师范大学化学系
  • 发布日期:1995-02-15

Ab initio study on the paths of photodissociation of ketene

CHEN BAOJI;CHEN DEZHAN;LIU FENGLING;NING SHIGUANG   

  • Published:1995-02-15

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360

被引次数

1

本文分别考察了C~2~α方式以及C~3-面内弯曲和C~3 一面外弯曲方式下乙烯酮光解脱氢反应(CH~2CO→H~2+C~2O)的状态相关图. 对由此给出的对称性允许的光解脱氢途径进行了从头算研究.发现最具可能的途径是在C~3-面内弯曲方式中^1A″态势能面上进行的绝热光反应,其能垒高度为263.83KJ.mol^-^1.

关键词: 脱氢反应, 计算机应用, 从头计算法, 光解, 乙烯酮, 状态相关图

The state correlation diagrams were examined for dehydrogenatic photodissocn. pathways of ketene by C2v, Cs-bent in plane, and Cs-bent out of plane models, resp. For the symmetry-allowed pathways ab initio calcns. were carried out to determine the reaction paths. The most possible path found is a diabatic photoreaction via Cs-bent in plane way along the potential energy surface of excited-state 1A" and its potential barrier was determine to be 263.83kJ.mol-1.

Key words: DEHYDROGENATION REACTION, COMPUTER APPLICATIONS, AB INITIO CALCULATION, PHOTOLYSIS, ETHENONE (=KETENE)

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