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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.
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.