Journal of Physical Chemistry A, Vol.103, No.16, 3044-3053, 1999
Spectroscopic properties and potential energy surfaces of electronic states of SbCl2, SbBr2, SbCl2+ and SbBr2+
Spectroscopic properties and bending potential energy surfaces of B-2(1), (2)A(1), (2)A(2), (2)A(2)((2)Pi(g)), (4)A(2)((4)Pi(g)), B-4(i)((4)Sigma(g)(-)) and B-2(2) electronic states of SbCl2 and SbBr2, and three low-lying electronic states of SbCl2+ and SbBr2+, ((1)A(1), B-3(1), B-1(1)), have been studied with complete active space self-consistent field (CASSCF) followed by multireference singles and doubles configuration interaction (MRSDCI) methods that included nearly 2 million configurations. The bond dissociation and adiabatic ionization energies of SbCl2, SbBr2, SbCl, and SbBr have been computed. The computed properties of these species-are extensively compared with other group V dihalides.
Keywords:CONFIGURATION-INTERACTION CALCULATIONS;MULTIPHOTON IONIZATIONSPECTROSCOPY;RELATIVISTIC EFFECTIVE POTENTIALS;SPIN-ORBITOPERATORS;INSB;PF2;SPECTRUM;PH2+