Ab Initio Studies of Radicals HB$X$ ($X$=H, F, Cl, Br): Molecular Structure, Vibrational Frequencies and Potential Energy
Qi-Xin Liu1,2, Min Liang1,2, Quan Miao2, Jin-Juan Zhang2, Er-Ping Sun2**, Ting-Qi Ren2**
1College of Electrical Engineering and Automation, Shandong University of Science and Technology, Qingdao 266590 2College of Electronics, Communication and Physics, Shandong University of Science and Technology, Qingdao 266590
Abstract：We describe high-level ab initio calculations on the BH$_{2}$, 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 $^2{\it \Pi}$ 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.
2018, Vol. 35 
