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

Abstract

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.

Keywords

• group theory
• Walsh diagrams
• classification of electronic states
• acetylene