Potential energy surfaces of electronic states of AlP2, Al2P and their ions

The low-lying electronic states of AlP2, Al2P and their anions and cations are investigated using a complete active space multi-configuration self-con sistent Weld technique followed by multi-reference singles + doubles config uration interaction (MRSDCI) calculations. Potential energy surfaces, geome tries, energy separations, adiabatic ionization energies, electron affiniti es, dipole moments vibrational frequencies, zero-point and dissociation ene rgies are computed. While AlP2 exhibits similarity to the heavier analogs, Al2P was found to exhibit a different ground state compared to Ga2P and In2 P. (C) 2000 Elsevier Science B.V. All rights reserved.