Potential surfaces and equilibrium geometries of InAs 2, In 2As, InAs 2 + and In 2As + were studied using the complete active space multi configuration self consistent field (CASMCSCF) technique. Two electronic stat...Potential surfaces and equilibrium geometries of InAs 2, In 2As, InAs 2 + and In 2As + were studied using the complete active space multi configuration self consistent field (CASMCSCF) technique. Two electronic states, namely 2B 2 and 2B 1, were found to prevail as the ground states for the InAs 2 and In 2As trimers, respectively. The corresponding adiabatic ionization energies were computed and the leading configurations of the ground states were analyzed according to the wavefunctions.展开更多
文摘Potential surfaces and equilibrium geometries of InAs 2, In 2As, InAs 2 + and In 2As + were studied using the complete active space multi configuration self consistent field (CASMCSCF) technique. Two electronic states, namely 2B 2 and 2B 1, were found to prevail as the ground states for the InAs 2 and In 2As trimers, respectively. The corresponding adiabatic ionization energies were computed and the leading configurations of the ground states were analyzed according to the wavefunctions.
