Journal of Chemical Physics, Vol.106, No.7, 2695-2701, 1997
Geometries and Energy Separations of Electronic States of Ascl2, Asbr2, Ascl2+, and Asbr2+
Spectroscopic properties of the low-lying B-2(1), (2)A(1), (2)A(2), (4)A(2), B-2(1)(II), B-4(1), B-2(2)(I), B-2(2)(II) electronic states of AsCl2 and AsBr2 have been studied with the complete active space self-consistent field (CASSCF) followed by multireference singles and doubles configuration interaction (MRSDCI) methods. In addition, me three low-lying electronic states of AsCl2+ and AsBr2+, ((1)A(1),B-3(1),B-1(1)) and the ground states of AsCl and AsBr were investigated. The bond dissociation energies of AsCl2, AsBr2, AsCl, and AsBr have been computed at the CASSCF/MRSDCI MRSDCI and CASSCF/second order configuration interaction (SOCI) levels as D-e(CIAs-Cl)=2.56 eV, D-e(BrAs-Br)=1.96 eV, D-e(As-Cl)=2.68 eV, and D-e(As-Br)=2.26 eV. The adiabatic ionization energies obtained in this work are 8.40 eV for AsCl2 and 8.33 eV for AsBr2. All these species have been found to possess bent geometries at their ground electronic states.
Keywords:RELATIVISTIC EFFECTIVE POTENTIALS;SPIN-ORBIT OPERATORS;P-TYPE GAP;BROMINE-METHANOL;ETCHING BEHAVIOR;GAAS;INP;TEMPERATURE;PLASMA;HETEROSTRUCTURES