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An ab initio study of the structures and properties of the XH 4 2+ and XH 6 2+ (X=C, Si, Ge) dications
Author(s) -
Babinec Peter,
Leszczynski Jerzy
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)72:4<319::aid-qua14>3.0.co;2-6
Subject(s) - chemistry , ab initio , bond dissociation energy , dissociation (chemistry) , molecule , basis set , ab initio quantum chemistry methods , computational chemistry , crystallography , density functional theory , organic chemistry
The ab initio electronic structure calculations at the MP2 and the Becke 3LYP density functional levels in conjunction with the 6‐311++G(2 df , 2 pd ) basis set were used for the determination of the structure, vibrational spectra, and dissociation energies of the XH 4 2+and XH 6 2+(X=C, Si, Ge) dications. The minimum‐energy structures correspond to the C 2 v point‐group symmetry species for all studied systems and represent weakly bounded complexes of one or two H 2 molecules bounded by three‐center two‐electron bonds to the XH 2 2+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 4 2+ , SiH 4 2+ , GeH 4 2+ , CH 6 2+ , SiH 6 2+ , and GeH 6 2+ , respectively. Frequency shifts of the stretching vibrations associated with the formation of weak bonds between XH n 2+core units and the H 2 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