Structures and Analytical Potential Energy Function of the HBr_2~+ Ion
Yan Liu, Luo Zhihuan, Fang Lin, Li Yongyao · Acta Scientiarum Naturalium Universitatis Sunyatseni · 2009
With using B3LYP/6-311++G(2df,2pd) method,the structure of the single state HBr2+ ion and its dissociation energie,force constants have been calculated.The analytical potential energy function of HBr2+(Cs,X1A′) ion has been derived based on the many-body expansion theory.The structure and energy of HBr+2 can correctly reappear on the potential energy surface.Molecular reaction kinetics of Br(2Pu)+HBr+(X2Πi)→HBr+2(X1A′) based on the potential energy function is discussed briefly.