Abstract
The equilibrium geometries and energy separations of electronic states of Al 3P, AlP 3 and their positive ions with pyramidal structures (C 3v) are obtained by the complete active-space MCSCF (CASSCF) followed by multi-reference singles+doubles configuration interaction (MRSDCI) calculations that included 1.2 million configurations. The 1 A 1 and 3 A 2 states were found to be the ground states for Al 3P and AlP 3, respectively. The atomization energies, adiabatic ionization potentials, dipole moments, and other properties for the electronic states of Al 3P and AlP 3 are computed and discussed.
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