Electronic structure of vinoxy radical CH2CHO

Abstract

Ab initio multiconfiguration Hartree-Fock (MCHF) wave functions have been used to describe the electronic structure of vinoxy radical CH2CHO. The energy difference between the ground 2A″ state and the first excited 2A″ state is found to be 3.22 eV using a double zeta quality basis set, in good agreement with the observed transition at 3.57 eV. In addition, the calculations predict a near infrared electronic transition. © 1982 American Institute of Physics.