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

Stanka Jerosimić | Zendy; Miljenko Perić | Zendy

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

Author(s) -

Stanka Jerosimić,

Miljenko Perić

Publication year - 2003

Publication title -

journal of the serbian chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.227

H-Index - 45

eISSN - 1820-7421

pISSN - 0352-5139

DOI - 10.2298/jsc0305363j

Subject(s) - acetylene , ab initio , electronic structure , computational chemistry , group (periodic table) , molecule , quantum chemical , ab initio quantum chemistry methods , spectrum (functional analysis) , chemistry , atomic physics , quantum mechanics , physics , molecular physics , materials science , organic chemistry

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 chemi- cal 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.

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