Collect. Czech. Chem. Commun. 1990, 55, 1399-1403

MNDO and AM1 study of molecular geometries in excited states

Peter Ertl

Chemistry Institute, Comenius University, Mlynská dolina CH-2, 842 15 Bratislava


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.