MNDO and AM1 study of molecular geometries in excited states
- 1 January 1990
- journal article
- Published by Institute of Organic Chemistry & Biochemistry in Collection of Czechoslovak Chemical Communications
- Vol. 55 (6) , 1399-1403
- https://doi.org/10.1135/cccc19901399
Abstract
Geometries of the singlet excited states of series of organic molecules have been calculated using MNDO and AM1 semiempirical methods with limited configuration interaction. Changes in molecular geometries after excitation are reproduced reasonably well, with AM1 being superior to MNDO, which in some cases fails. Molecules having biradical-like character in excited state are described better than classical ones.Keywords
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