Cndo-ci study of electronic structure and molecular geometry in ground and excited states i. Monofluorobenzene and para-difluorobenzene

Abstract

The modified CNDO method of Del Bene and Jaffe (CNDO/s) and the CNDO/2 and INDO methods due to Pople have been used to study the electronic structure and geometry of mono- and p-difluorobenzenes in the ground and the first excited singlet states. Bond orders, hybrid populations and transition energies together with the corresponding oscillator strengths have been given. Ground and excited state rotational constants and changes in bond lengths in the excited state as compared to the ground state have also been presented and discussed in the light of experimental observations. © 1973 Taylor & Francis Group, LLC.