화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.100, No.20, 8250-8253, 1996
Ab-Initio Molecular-Orbital Study of the Geh7+ Cation
The geometries of the various isomeric structures of GeH7+ have been optimized using the 3-21G((*)), a double-zeta plus polarization (DZP), and a triple-zeta plus polarization (TZP) basis set, and their vibrational frequencies have been computed. Electron correlation errors are corrected up to the MP4SDTQ level. GeH7+ has been predicted to exist, like SiH7+, in the H-2 ... GeH3+... H-2 structure rather than the GeH5+... H-2 one, the global minimum being a C-2-symmetry structure with two symmetry-equivalent H-2 subunits weakly bound to the GeH3+ cation. The dissociation energy D-0 of GeH7+ into GeH5+ and H-2 has been computed to be 5.21 kcal mol(-1) at the MP4SDTQ/TZP//MP2/TZP + ZPE(MP2/TZP) level. This value is comparable to that for SiH7+. It is thus believed that GeH7+ should be stable enough for experimental detection and characterization. The next equilibrium structure is predicted to be a GeH5+... H-2 complex lying 3.73 kcal mol(-1) higher in energy and with a dissociation energy D-0 of only 1.49 kcal mol(-1) close to that of CH5+... H-2.