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An Ab Initio Study of the Rotational Potential Energy Surface of Cis-Transoidal Polyacetylene

 

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

 

期刊: Journal of Macromolecular Science: Part A - Chemistry  (Taylor Available online 1988)
卷期: Volume 25, issue 2  

页码: 159-169

 

ISSN:0022-233X

 

年代: 1988

 

DOI:10.1080/00222338808051960

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

Abinitioself-consistent field molecular orbital calculations have been performed to obtain the intramolecular rotational potential energy surface forcis-transoidalpolyacetylene with simultaneous rotations about two successive single bonds. The results indicate the possibility of existence of a “superhelix” instead of a tight 2*3/1 helix. Using the energy surface obtained, Monte Carlo calculations have been done to obtain the probabilities of the existence of various conformations of this polymer.

 

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