Electronic states of Al3P and AlP3 and their positive ions

The equilibrium geometries and energy separations of electronic states of A l3P, AlP3 and their positive ions with pyramidal structures (C-3v) are obta ined by the complete active-space MCSCF (CASSCF) followed by multi-referenc e singles + doubles configuration interaction (MRSDCI) calculations that in cluded 1.2 million configurations. The (1)A(1) and (3)A(2) states were foun d to be the ground states for Al3P and AlP3, respectively. The atomization energies, adiabatic ionization potentials, dipole moments, and other proper ties for the electronic states of Al3P and AlP3 are computed and discussed. (C) 1999 Elsevier Science B.V. All rights reserved.