Physical Sciences and Mathematics Commons^™

In Search Of The X2Bo And X2Bs (X = H, F) Free Radicals: Ab Initio Studies Of Their Spectroscopic Signatures, Dennis J. Clouthier

Chemistry Faculty Publications

The F₂BO free radical is a known, although little studied, species but similar X₂BY (X = H, D, F; Y = O, S) molecules are largely unknown. High level ab initio methods have been used to predict the molecular structures, vibrational frequencies (in cm^-1), and relative energies of the ground and first two excited electronic states of these free radicals, as an aid to their eventual spectroscopic identification. The chosen theoretical methods and basis sets were tested on F₂BO and found to give good agreement with the known experimental quantities. In particular, …