摘要：

The ab initio electronic structure calculations at the MP2 and the Becke 3LYP density functional levels in conjunction with the 6-311++G(2df,2pd) basis set were used for the determination of the structure, vibrational spectra, and dissociation energies of the XH and XH (X=C,Si,Ge) dications. The minimum-energy structures correspond to the C2v point-group symmetry species for all studied systems and represent weakly bounded complexes of one or two H2 molecules bounded by three-center two-electron bonds to the XH core. At the DFT level, we have predicted dissociation energies of 103.70, 88.65, 35.23, 31.97, 28.30, and 25.91 kcal/mol for CH, SiH, GeH, CH, SiH, and GeH, respectively. Frequency shifts of the stretching vibrations associated with the formation of weak bonds between XH core units and the H2 molecules were also calculated and reported to guide experimental detections of the title species. 1999 John Wiley & Sons, Inc. Int J Quant Chem 72: 319–324, 1999

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