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.
Published Version
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