화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.102, No.45, 9047-9055, 1998
Electronic states of In3Sb2, In2Sb3, and their positive ions
Complete active-space multiconfiguration self-consistent field (CASSCF) followed by multireference singles + doubles configuration interaction (MRSDCI) calculations are carried out on the low-lying electronic states of In3Sb2, In2Sb3, In3Sb2+, and In2Sb3+. Among 8 electronic states of In3Sb2 considered here, 2 Jahn-Teller distorted electronic states, B-2(1) and (2)A(1) (C-2 upsilon), and the undistorted E-2 " and E-2' (D-3h) electronic states with trigonal bipyramid geometry are close in energy. Among 5 electronic states of In2Sb3, a distorted edge-capped tetrahedral structure B-2(1) (C-2 upsilon) and an undistorted (2)A(2)"(D-3h) are nearly degenerate. The ground states of the In3Sb2+ and In2Sb3+ ions are undistorted (1)A(1)' (D-3h) and (3)A(2)' (D-3h) states with trigonal bipyramid geometries. The singlet ((1)A(1)')-triplet ((3)A(2)') and singlet ((1)A(1)')-singlet ((1)A(2)') energy separations of the In3Sb2+ ion are computed as 0.15 and 1.02 eV, respectively. The atomization and adiabatic ionization potentials, together with dipole moments and other properties for the electronic states of In3Sb2 and In2Sb3, are calculated and discussed. On the basis of our computed results, we also predict the ground states of In3Sb2- and In2Sb3- anions and the electron affinities of these species.