Citation: Hua Bei ZHANG, An Min TIAN, Guo Sen YAN. THE EXCITED STATES AND VIBRATIONAL FREQUENCIES OF Bli₂^e (e=0,+1,-1)CLUSTERS[J]. Chinese Chemical Letters, ;1995, 6(4): 357-360. shu

THE EXCITED STATES AND VIBRATIONAL FREQUENCIES OF Bli₂^e (e=0,+1,-1)CLUSTERS

Department of Chemistry, Sichuan University, Chengdu 610064

Received Date: 22 May 1994

Fund Project: Project supported yb the National Science Foundation of China and the Special Reearch Foundation of Education of China.

In the present work,16 states for BLi₂,BLi₂⁺ and BLi₂^- are found first.Their geometrical structures are determined by energy gradient method using a double-zeta plus polarization (DZP) basis set,and a diffuse(s,p) basis set having exponents of 0.0315 is added to the B atom.The correlation energy obtained for each state is considered with the configuration interaction (CISD) technique.The normal vibrational frequencies are performed using numerical method.The states ³Ⅱ_■,¹△_■,¹B₂ and ¹B₂ for BLi₂⁺ are transition states.The state ¹△_■ for BLi₂^- is unstable.Other states are stable.
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