Theoretical study of GeHn, AsHn, and SeHn: Ionization energies

Ab initio molecular orbital theory (Mo/ller–Plesset theory to fourth order with a series of extended basis sets) has been used to calculate the total energies of GeH+n (n=1–4), AsH+n (n=1–3) and SeH+n (n=1–2). In combination with previously published results on the neutral hydride molecules, the data are used to derive ionization energies of the neutral species and appearance potentials of the ions with an expected accuracy of ±0.15 eV. Experimental data are reviewed in light of these results. Theoretical predictions of the structures of several cations are discussed including the Jahn–Teller distortion in GeH+4.