科研之友
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摘要
This work studied the potential energy curves of 22 Lambda-S states, which were yielded from the first two dissociation limits, P(S-4(u)) + S+(S-4(u)) and P+(P-3(g)) + S(P-3(g)), of the PS+ cation. The potential energy curves were calculated employing the CASSCF method, which was followed by the internally contracted MRCI approach with Davidson correction. Core-valence correlation and scalar relativistic corrections as well as basis set extrapolation were included. Of these 22 Lambda-S states, only the 3(5)Sigma(+) state was repluse without the spin-orbit coupling effect, whereas the 3(5)Sigma(+), 1(5 Delta), 2(5)Sigma(+), and 1(5)Sigma(-) states were repulse with the spin-orbit coupling effect accounted for. The 2(1)Pi and 2(3)Pi states had double wells, but the first well of the 2(3)Pi state had no vibrational levels and the first well of 2(1)Pi state had only one vibrational state. The avoided crossings were found between the 1(1)Pi and 2(1)Pi states and between the d311 and 2311 states. The 2(5)Sigma(+), 1(5)Pi, 1(5)Delta, and c(3)Sigma- states were inverted with the spin orbit coupling effect taken into account. The 156 252+, 15r-, and 2111 states were weakly bound. The spectroscopic properties were evaluated and compared with the experimental and other theoretical results. The Franck-Condon factors of some electronic transitions between different Lambda-S states were determined. The vibrational levels of several states were predicted. The spin-orbit coupling effect on the spectroscopic parameters was discussed. Analyses show that the spectroscopic results obtained here can be expected to be reliably predicted ones.
