Citation: Ze Xing CAO, An Min TIAN, Guo Ming LIANG, Guo Sen YAN. THEORETICAL STUDY ON THE EXCITED STATES AND STABILITIES OF B₃, B₃^- AND B₃⁺[J]. Chinese Chemical Letters, ;1993, 4(1): 75-78. shu

THEORETICAL STUDY ON THE EXCITED STATES AND STABILITIES OF B₃, B₃^- AND B₃⁺

Department of Chemistry, Sichuan University, Chengdu 610064

Received Date: 19 August 1992

Fund Project: We greatfully acknowledge the National Science Foundation of China and the Special Research FoundatioD of Doctorial Education of Chinese Umvexmtiee far their grants in support of this work. The authors also are indebted to Professor M. W. Schmidt, North Dakota State University, USA, for the program GAMESS 90.

The geometries and vibrational frequencies of the ground and low-lying excited states for B₃, B₃^- and B₃⁺ are determined with the energy gradient method using the polarized double-zeta(6-31G*) basis set. The stabilities for the states of B₃,B₃^- and B₃⁺ have been investigated based on the vibrational analysis. The correlation energy obtained for each state is considered with the configuration interaction (CISD+Q) technique. B₃ and B₃⁺ have stable equilateral triangle geometry, while B₃^- has stable equilateral triangle, isosceles triangle and linear geometries. The Jahn-Teller distortion for a ³E' state of B₃^- in D_3h symmetry is also discussed.
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