科研之友
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摘要
This work computed the potential energy curves of 17 Lambda-S states, which came from the first three dissociation limits, Si+(P-2(u))+ B(P-2(u)), Si(P-3(g))+ B+(S-1(g)), and Si(D-1(g))+B+(S-1(g)), of the SiB+ cation. The potential energy curves were also calculated for the 32 O states generated from these Lambda-S states. The calculations were done using the CASSCF method, which was followed by internally contracted MRCI approach with Davidson correction. To obtain the reliable and accurate spectroscopic parameters and vibrational properties, core-valence correlation and scalar relativistic corrections were included. Of these 17.-S states, the C-3 Sigma(+), E-3 Pi, 3(3)Pi, 2(3)Sigma(+), 2(1)Pi, and 3(1)Sigma(+) states had double wells. The 3(1)Pi state had three wells. The D-3 Sigma(-), E-3 Pi, 3(3)Pi, and B-3 Delta states were inverted with the spin-orbit coupling effect accounted for. The 2(1)Delta state, the first well of 3(1)Sigma(+) state, the second wells of 3(3)Pi, 2(3)Sigma(+), and 2(1)Pi states and the second and third wells of 3(1)Pi state were weakly bound, which well depths were within several hundreds cm(-1). The second well of 3(1)Pi state had no vibrational states. The first wells of E-3 Pi and 3(1)Sigma(+) states had only one vibrational state. The spectroscopic parameters were evaluated. The vibrational properties of some weaklybound states were predicted. Franck-Condon factors of some transitions between different two.-S states were determined. The spin-orbit coupling effect on the spectroscopic parameters and vibrational properties was discussed. These results reported here can be expected to be reliably predicted ones.
