The excited states and vibrational frequencies of BLi2e(e=0,+1,-1) clusters

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 seta and a diffuse(s, p) basis wt having exponents of 0.0315 is added to them B atom. The correlation energy obtained for each state is considered with the configuration interaction(CM) technique. The normal vibrational frequencies are performed using numerical method.. The states (3)Pi (z), (1)Delta (z,) B-1(1) and B-1(2) for BLi2+ are transition states. The state (1)Delta (z) for BLi2- is unstable. Other states-are stable.