【摘 要】
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We describe high-level ab initio calculations on the BH2,HBF,HBCl and HBBr radicals.Molecular structure,vibrational frequencies and potential energy curves of t
【机 构】
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College of Electrical Engineering and Automation, Shandong University of Science and Technology, Qin
论文部分内容阅读
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.
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