Abstract
Complete active space MCSCF (multiconfiguration self-consistent field) (CASSCF) followed by second-order configuration interaction (SOCI) and multireference singles and doubles CI (MRSDCI) are carried out on the ground states of GeHn and GeH+n (n=1–4). The equilibrium geometries of these species, adiabatic ionization potentials, and stepwise bond energies [De(Hn−1Ge–H) and De(Hn−1Ge+–H)] are calculated. The ground sate of GeH+4 is a Jahn–Teller distorted 2A1(C2v) state with a GeH+2⋅H2 complex structure. The adiabatic ionization potentials (IPS) of GeHn exhibit even–odd alternation. GeH4 is the most stable among the neutral GeHn species while GeH+3 is the most stable of the GeH+n.
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