Ab Initio Studies of Radicals HBX (X=H, F, Cl, Br): Molecular Structure, Vibrational Frequencies and Potential Energy☆☆Supported by the National Natural Science Foundation of China under Grant Nos 11647011, 11605105 and 11604181, and the Shandong Provincial Natural Science Foundation of China under Grant No 2016ZRB01A38.

Abstract

We describe high-level ab initio calculations on the BH2, HBF, HBCl and HBBr radicals. Molecular structure, vibrational frequencies and potential energy curves of the ground state and the first excited state, which are two Renner–Teller components for a 2Π state at linearity, are studied using the basis sets aug-cc-pVTZ and icMRCI+Q technique. On the basis of the potential energy curves, a reliable potential energy barrier to dissociation HB+X (X=F, Cl, Br) fragments and to linearity are given. The ab initio results will add some understanding on the spectrum and the photo-dissociation dynamics of the series of radicals.