An ab initio study of the structures and properties of the XH3.0.CO;2-6/asset/equation/tex2gif-stack-1.gif?v=1&t=h5o1u01t&s=f0564d329b3a20ba93f50bb114b0b5f43bd4e66a" class="inlineGraphic"> and XH3.0.CO;2-6/asset/equation/tex2gif-stack-2.gif?v=1&t=h5o1u01t&s=3028c085e80f7af45e0c371525a02839db9e470b" class="inlineGraphic"> (X=C, Si, Ge) dications

✍ Scribed by Peter Babinec; Jerzy Leszczynski

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 206 KB
• Volume: 72
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1999)72:4<319::aid-qua14>3.0.co;2-6

✦ Synopsis

The ab initio electronic structure calculations at the MP2 and the Becke Ž . 3LYP density functional levels in conjunction with the 6-311qqG 2 df, 2 pd basis set were used for the determination of the structure, vibrational spectra, and dissociation 2q 2q Ž . energies of the XH and XH X s C, Si, Ge dications. The minimum-energy 4 6 structures correspond to the C point-group symmetry species for all studied systems 2 v and represent weakly bounded complexes of one or two H molecules bounded by 2 three-center two-electron bonds to the XH 2q core. At the DFT level, we have predicted 2 dissociation energies of 103. 70, 88.65, 35.23, 31.97, 28.30, and 25.91 kcalrmol for CH 2q , 4 SiH 2q , GeH 2q , CH 2q , SiH 2q , and GeH 2q , respectively. Frequency shifts of the stretching 4 4 6 6 6

vibrations associated with the formation of weak bonds between XH 2q core units and n the H molecules were also calculated and reported to guide experimental detections of 2 the title species.