The cation [Ge,C,H] + has been generated by the electron than the global minimum. For the neutral, a doublet ( 2 π) with Ge-C-H connectivity is predicted to be the global minimum. ionisation of trichloromethylgermane. Collisional activation experiments were used to establish a Ge-C-H connectivity
The classical barrier for the neutral 1,2-hydrogen shift reaction on the doublet surface is negligible (0.1 kcal mol -1 ), in this species, for which a significant fraction of the ion population was found to survive neutralisation-reionisation while the smallest barrier for the cation is 13.0 kcal mol -1 , corresponding to ( 3 AЈЈ) HGeC + Ǟ ( 3 Σ) GeCH + . Natural bond mass spectrometry (NRMS) experiments. Thus, the neutral counterpart [Ge,C,H] 0 is stable on a microsecond timescale. order analysis has been used to establish the order of the metal-carbon bond for selected states of both the neutral and Becke's 3 parameter hybrid density functional (B3LYP) was used to map the ion and neutral potential-energy surfaces, in the ion. Neutral and cationic isomers with Ge-C triple bonds were found to be high-energy excited states, with the metal-conjunction with double-zeta and triple-zeta basis sets. The computational results obtained using the triple-zeta basis carbon bonds in the cation and neutral ground states of order 2.0 and 2.5, respectively. The instability of Ge-C triple sets suggest that, for the cation, the global minimum is the high spin 3 Σ GeCH + , with the first Ge-C-H excited state, 1 Σ bonded species is attributed to the energy required for electronic promotion in the metal in order to achieve a hybrid GeCH + , approximately 39 kcal mol -1 less stable. The lowest energy ion structure with H-Ge-C connectivity is bent configuration suitable for the formation of such a bond.