Electronic structure of vinoxy radical CH2CHO

摘要

Abinitiomulticonfiguration Hartreendash;Fock (MCHF) wave functions have been used to describe the electronic structure of vinoxy radical CH2CHO. The energy difference between the ground2Astate and the first excited2Astate 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.