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A Simple Force-Field Approximation Applied to the In-Plane Vibrations of Some Condensed Aromatics

 

作者: B.N. Cyvin,   J. Brunvoll,   S.J. Cyvin,   P. Klaeboe,  

 

期刊: Spectroscopy Letters  (Taylor Available online 1984)
卷期: Volume 17, issue 9  

页码: 559-567

 

ISSN:0038-7010

 

年代: 1984

 

DOI:10.1080/00387018408062716

 

出版商: Taylor & Francis Group

 

关键词: Keating's bending;Anthracne;Phenanthrene;Pyrene;Chrysene;Coronene

 

数据来源: Taylor

 

摘要:

In-plane vibrational frequencies of five condensed aromatics were computed from a five-parameter force field pertaining to stretchings and Keating's bendings. The molecules are: anthracene, phenanthrene, pyrene, chrysene and coronene. The results were compared with previous ones from a five-parameter approximation, which employs Decius' bendings. As far as the agreement between calculated and observed frequencies are concerned the results with Keating's bendings appeared clearly to be the superior ones in all the cases investigated.

 

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