科研之友
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摘要
This work computed the potential energy curves of 19 -S states, which arose from the first five dissociation limits of BC+ cation, B+(S-1(g)) + C(P-3(g)), B+(S-1(g)) + C(D-1(g)), B+(S-1(g)) + C(S-1(g)), C+(P-2(u)) + B(P-2(u)), and B+(S-1(g)) + C(S-5(u)). The calculations were done for internuclear separations from 0.08 to 1.07nm. The potential energy curves of 36 states yielded from these -S states were also calculated. Core-valence correlation and scalar relativistic correction, basis set extrapolation as well as Davidson correction were accounted for. Of these -S states, the c(1)sigma(+), D-3, 2(1), 2(3)sigma(+), 2(1), 3(1)sigma(+), and 4(1)sigma(+) had double wells; the 3(3) and 3(1) states had three wells; the C-3 sigma(-) and D-3 states were inverted with the spin-orbit coupling effect included; and the second wells of c(1)sigma(+), D-3 and 3(1)sigma(+) states, the second and the third wells of 3(3) state as well as the third well of 3(1) state were very weakly bound, which well depths were smaller than 400 cm(-1). The spectroscopic parameters were determined for all the states. The vibrational properties were predicted only for some weakly bound states. The spin-orbit coupling effect on the spectroscopic parameters was evaluated. [GRAPHICS]
