Ground and excited state dipole moments and energies for n-π transitions in carbonyl compounds: INDO configuration interaction calculations

Abstract

Energies for n-π* transitions and the dipole moments of the ground and excited states were calculated for twelve molecules containing ·CHO and ·CFO groups. The INDO approximations with singly excited configuration interaction were used. Agreement with experiment is good for the ground state dipole moments and satisfactory for the transition energies with the original parameters. Different parameters are needed to reproduce the observed excited state dipole moments for HCHO and FCHO. A discussion is given in terms of a basis of configuration functions for which the excited state dipole moment matrix is diagonal.