Ab Initio Studies of Radicals HBX (X=H, F, Cl, Br): Molecular Structure, Vibrational Frequencies and Potential Energy

• 来源期刊: 中国物理快报（英文版）
• 关键词: @@
• 年，卷（期）: 2018,（1）
• 页码范围: 22-26
• 页数: 5页
• 语种: 英文
• DOI: 10.1088/0256-307X/35/1/013101

摘要

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-p VTZ 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.