Calculation of energies of excited states with MNDO CI method

1 January 1989

journal article
Published by Institute of Organic Chemistry & Biochemistry in Collection of Czechoslovak Chemical Communications

Vol. 54 (6) , 1433-1436
https://doi.org/10.1135/cccc19891433

Abstract

The energies of the lowest singlet excited states of eighteen molecules have been calculated by the MNDO half-electron method with configuration interaction. The method overall overestimates the stability of excited states, but the actual values depend on the character of the particular chromophore. The best agreement with experiment was obtained for the conjugated systems.

Keywords

CHROMOPHORE
LOWEST SINGLET
ENERGIES OF THE LOWEST
SINGLET EXCITED
EIGHTEEN MOLECULES
EXCITED STATES
CONJUGATED SYSTEMS
ELECTRON METHOD
MNDO HALF
HALF ELECTRON

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