AB Initio Study of the Electronic Magnetic Circular Dichroism Spectrum inAcetylene: The B Prime from X Prime and 1(1)B sub 2 from X Prime Transactions

摘要

This study utilizes a newly implemented method based on first-order perturbationtheory for calculating a priori, the electronic magnetic circular dichroism (MCD) spectra in molecules. The band intensity is assumed to come entirely from the Beta-term in the MCD equations of Stephens, which explicitly includes a first-order perturbation correction to the two electronic states involved in the transition. The wave functions are determined using as initio quantum chemical techniques including state-averaged CASSCF and multireference C1.