Ground and first excited states electrostatic molecular potentials of ketene and diazomethane

Abstract:

INDO wavefunctions for 1A1, 1A″ and 3A″ states of ketene and diazomethane, obtained with a RHF technique, after some geometry optimization for the excited states, are used to obtain electrostatic molecular potentials under ZDO assumptions. Ground-state results agree with the experimental behaviour and also with other theoretical calculations for both molecules. © 1976.

Año de publicación:

1974

Keywords:

Fuente:

scopus