Use of the group theory for classification of electronic states of acetylene

The electronic states of the acetylene molecule are classified employing the group theory combined with the use of the Walsh diagrams and some elementary quantum chemical considerations. The results of this analysis are compared with those obtained by explicit ab initio calculations. It is shown tha...

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Bibliographic Details
Main Authors: MILJENKO PERIC, STANKA JEROSIMIC
Format: Article
Language:English
Published: Serbian Chemical Society 2003-05-01
Series:Journal of the Serbian Chemical Society
Subjects:
Online Access:http://www.shd.org.yu/HtDocs/SHD/Vol68/No4-5/V68-No4_5-14.pdf
Description
Summary:The electronic states of the acetylene molecule are classified employing the group theory combined with the use of the Walsh diagrams and some elementary quantum chemical considerations. The results of this analysis are compared with those obtained by explicit ab initio calculations. It is shown that the global structure of the electronic spectrum can be reproduced/predicted without carrying out detailed ab initio calculations.
ISSN:0352-5139