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The structure of carbon trioxide

 

作者: John A. Pople,   Ute Seeger,   Rolf Seeger,   Paul V. R. Schleyer,  

 

期刊: Journal of Computational Chemistry  （WILEY Available online 1980）
卷期: Volume 1, issue 2  

页码: 199-203

 

ISSN:0192-8651

 

年代: 1980

 

DOI:10.1002/jcc.540010215

 

出版商: John Wiley&Sons, Inc.

 

数据来源: WILEY

 

摘要:

AbstractOpen (1) and cyclic (2) singlet forms of CO3were investigated by means ofab initiocalculations. At the highest level of theory employed,MP2/6‐31G* (which includes the effects of electron correlation),2was indicated to be much more stable than1and thermodynamically stable toward dissociation into CO2and O(3P). The open form1has a long OO bond and can be regarded as a weak dative complex between CO2and a singlet oxygen a

 

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