The GaAs and GaAs+ radicals

摘要: Abstract Low-lying electronic states of GaAs and + are studied by nonrelativistic ab initio MRD-CI methods compared with results from pseudopotential calculations. The ground state is confirmed to be X 3 Σ − , a close-lying 1 Π at T e = 0.17 eV. Π, Δ lie in the narrow energy region 0.74 0.94 eV, whereas 2 placed ∼-1.0 eV higher. 5 state, ∼- 1.40 has shallow potential curve small dissociation energy. ( 2.19 eV) arises mainly same configuration as Π. strongly repulsive might cause predissociation well other high-lying states. Assuming for s term value experimentally observed Ga, molecular Rydberg series expected above 4,10 show Ga As polarity dipole moments increasing order . In general, spectra AlP alike, yet both quite different that BN. Except states, ordering lowest lying resembles situation found BN all having 4 state. adiabatic ionization (IP) (15 σ → ∞) calculated 6.85 an estimated error −0.35 −0.55 spectrum into Π(7 π starts energies about 1.30 higher than IP It rather complicated structure due existence satellite lines caused strong mixing between around vertical region.