Spectroscopic constants and potential energy curves of 47 electronic states of InSb, InSb+, and InSbminus;

摘要

Spectroscopic constants and potential energy curves of 26 electronic states of InSb, 12 electronic states of InSb+, and 9 electronic states of InSbminus;are obtained using complete active space selfhyphen;consistent field, firsthyphen;order configuration interaction, secondhyphen;order configuration interaction, and relativistic configuration interaction methods (CASSCF/FOCI/SOCI/RCI), including spinndash;orbit interaction. The SOCI calculations included up to 700thinsp;000 configurations. Spectroscopic constants obtained predict several allowed electronic transitions for InSb, InSb+, and InSbminus;which are yet to be observed. The ground states of InSb, InSb+, and InSbminus;are found to beXthinsp;3Sgr;minus;0+,Xthinsp;4Sgr;minus;1/2, andXthinsp;2Sgr;+1/2with the constants InSbthinsp;Xthinsp;3Sgr;minus;0+:Re=3.02 Aring;, ohgr;e=121 cmminus;1,De=1.35 eV;Xthinsp;3Sgr;minus;1:Re=3.03 Aring;, ohgr;e=136 cmminus;1,Te=494 cmminus;1; InSb+Xthinsp;4Sgr;minus;1/2:Re=3.351 Aring;, ohgr;e=63 cmminus;1,De=0.37 eV; and InSbminus;Xthinsp;2Pgr;3/2:Re=2.695 Aring;, ohgr;e=191 cmminus;1,De=2.5 eV. The adiabatic ionization potential and electron affinity of InSb are calculated as 6.33 and 1.41 eV, respectively. Analogous to the recently observedAthinsp;3Pgr;ndash;X3Sgr;minus;system of GaAs, spectral bands in the 20thinsp;200 cmminus;1region are predicted for InSb. Another3Pgr;(II)ndash;X3Sgr;minus;system is predicted at 15thinsp;830 cmminus;1. Both the3Pgr; states in these systems are found to be predissociated through crossing of a repulsive5Sgr;minus;curve. The two lowhyphen;lying electronic states of InSbminus;(2Sgr;+1/2,2Pgr;1/2) undergo relativistic avoided crossing.