AB-INITIO CALCULATIONS RELATED TO THE FORMATION OF PROPYNAL AND PROPADIENONE IN INTERSTELLAR CLOUDS

被引：27
|
作者：
MACLAGAN, RGAR
MCEWAN, MJ
SCOTT, GBI
机构：
[1] Department of Chemistry, University of Canterbury, Christchurch
来源：
CHEMICAL PHYSICS LETTERS | 1995年 / 240卷 / 1-3期
关键词：
D O I：
10.1016/0009-2614(95)00503-V
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The proposal that propynal, CHCCHO, observed in interstellar clouds is formed by the ion molecule reaction of C2H3+ and CO has been investigated in a G2 study. The calculations show that propadienone CH2CCO could be formed by this reaction but not propynal. At the G2 level of theory, propadienone is calculated to be lower in energy than propynal.
引用
收藏
页码：185 / 192
页数：8
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