THEORETICAL STUDY ON THE EXCITED STATES AND STABILITIES OF B_3, B_3^- AND B_3^+

作     者：Ze Xing CAO, An Min TIAN, Guo Ming LIANG, and Guo Sen YAN Department of Chemistry, Sichuan University, Chengdu 610064 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：1993年第4卷第1期

页      面：75-78页

核心收录：

学科分类：07[理学] 0703[理学-化学] 

主　　题：AND B3 B3 THEORETICAL STUDY ON THE EXCITED STATES AND STABILITIES OF B3 功山 

摘      要：The geometries and vibrational frequencies of the ground and low-lying excited states for B_3, B_3^- and B_3^+ are determined with the energy gradient method using the polarized double-zeta(6-31G*) basis set. The stabilities for the states of B_3,B_3^- and B_3^+ have been investigated based on the vibrational analysis. The correlation energy obtained for each state is considered with the configuration interaction (CISD+Q) technique. B_3 and B_3^+ have stable equilateral triangle geometry, while B_3^- has stable equilateral triangle, isosceles triangle and linear geometries. The Jahn-Teller distortion for a ~3E state of B_3^- in D_(3h) symmetry is also discussed.