| 乙烯酮光解途径的从头算研究 |
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| 引用本文： | 陈宝吉,陈德展,刘奉岭,宁世光. 乙烯酮光解途径的从头算研究[J]. 化学学报, 1995, 53(2): 130-134 |
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| 作者姓名： | 陈宝吉 陈德展 刘奉岭 宁世光 |
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| 作者单位： | 山东师范大学化学系 |
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| 摘 要： | 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.
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| 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 |
Ab initio study on the paths of photodissociation of ketene |
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| CHEN BAOJI,CHEN DEZHAN,LIU FENGLING,NING SHIGUANG. Ab initio study on the paths of photodissociation of ketene[J]. Acta Chimica Sinica, 1995, 53(2): 130-134 |
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| Authors: | CHEN BAOJI CHEN DEZHAN LIU FENGLING NING SHIGUANG |
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| Abstract: | 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. |
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| Keywords: | DEHYDROGENATION REACTION COMPUTER APPLICATIONS AB INITIO CALCULATION PHOTOLYSIS ETHENONE (=KETENE) |
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