首页   按字顺浏览 期刊浏览 卷期浏览 Scf-Mo Studies of the Rotational Potential Energy Surface oftrans-cisoidalPolyacetylene
Scf-Mo Studies of the Rotational Potential Energy Surface oftrans-cisoidalPolyacetylene

 

作者: J.A. Darsey,   J.F. Kuehler,   B.K. Rao,  

 

期刊: Journal of Macromolecular Science: Part A - Chemistry  (Taylor Available online 1990)
卷期: Volume 27, issue 3  

页码: 339-345

 

ISSN:0022-233X

 

年代: 1990

 

DOI:10.1080/00222339009349557

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

Molecular Hartree-Fock calculations have been performed ontrans-cisoidalpolyacetylene to study the effect of simultaneous rotation about two successive single bonds on the energy of this polymer. A potential energy surface mapped out for this molecule shows that theall-transconformation corresponding to the simultaneous rotations of all single bonds by 180° is the lowest energy state for this polymer.

 

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