MOLECULAR-STRUCTURES AND PROPERTIES OF HGEX+ AND HXGE+ (X=O, S, SE) SPECIES

Ab initio molecular orbital calculations were carried out on HGeX+ and HXGe+ ions (X=O, S, Se). Equilibrium geometries of the studied specie s were located at the HF and MP2 levels using valence triple-zeta basi s set with two sets of p-polarization functions on hydrogens and two s ets of d-polarization functions on heavier elements (TZP basis set). A t both levels bent conformations of HXGe+ ions are found to be the glo bal minimum structures and HGeX+ ions are local minimum species. The p redicted bent conformations for HXGe+ ions are in contradiction to the Walsh's rules, which require linear structures for the HXY molecules possessing ten valence electrons. The MP4/TZP//MP2/TZP level of calcul ations for the possible dissociation products (GeX, H+ and GeX+, H) pr edicts that all title compounds are thermodynamically stable and shoul d be observed by experimentalists. To assist such experimental studies on these experimentally elusive ions, we furnish reliable theoretical molecular parameters, rotational constants, vibrational frequencies a nd intensities.