Ab initio ci investigation of the electronic spectrum of bf<inf>2</inf> ii. Interpretation and prediction of features of the 1²a<inf>1</inf>-1²b<inf>1</inf>, 2²a<inf>1</inf> absorption and emission system

Abstract

Potential energy surfaces for the 12A1, 12B1, and 2+A1 electronic states of BF2 and the corresponding electronic transition moment functions obtained from ab initio calculations are employed to calculate the vibronic structure of the u.v. absorption and emission spectra. The results of the calculations are employed to explain available experimental findings; they predict further spectral features not yet accessible by measurements. © 1993 Taylor & Francis Group, LLC.