摘要
The potential energy curves were calculated for the 24 Lambda-S states correlating with the lowest four dissociation channels of the BO+ cation. The potential energy curves were also computed for the 6012 states generated from the 24 Lambda-S states. Calculations were made for internuclear separations from 0.08 to 1.05 nm using the CASSCF method, which was followed by the icMRCI approach with the correlation-consistent basis sets. Core-valence correlation, scalar relativistic and basis extrapolation were accounted for. Of the 24 Lambda-S states, only three states (25 Pi,1(5)Sigma(-), and 2(5)Sigma(-)) were found to be repulsive; only the 1(5)Delta state was found to be a very weakly bound state; and the E111, 211, and 1511 states were found to be very strong bound. In addition, the Blr and 31Z+ states have double wells by the avoided crossing between the two states. The a(3)Pi,1(5)Sigma(-), and 2(5)Sigma(-) states are inverted with the spin-orbit coupling effect included. The spectroscopic parameters were determined and the vibrational properties of several Lambda-S states were predicted. Comparison with available experimental data shows that the methodology employed is highly accurate for this system.