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Citation: LIU Hong, CHEN Yan-Qin. Nature and Structural Property of Dihydrogen-bond Complexes of BeH₂ with Hydrogen Halides[J]. Acta Physico-Chimica Sinica, ;2007, 23(12): 1974-1978. doi: 10.3866/PKU.WHXB20071227 shu

Nature and Structural Property of Dihydrogen-bond Complexes of BeH₂ with Hydrogen Halides

LIU Hong ,
CHEN Yan-Qin

1.
Department of Chemistry, Bijie College, Bijie 551700, Guizhou Province, P. R. China

Received Date: 12 June 2007
Available Online: 21 September 2007

The intermolecular complexes of BeH2 with hydrogen halides (HX(X=F, Cl, Br, I)) were examined using ab initio calculations performed at the second-order Moller-Plesset perturbation approximation with the 6-311++G(3d,3p) basis set. Dihydrogen-bonds were formed in complexes of BeH2 with hydrogen halides based on the judgement from the geometrical criteria. The characteristics of the bond critical points, the electron densities and their Laplacians, also confirmed this conclusion. The calculated binding energies of complexes of BeH2 with hydrogen halides usingMP2/6-311++G(3d, 3p) methods, corrected by the basis-set superposition error (BSSE) were -14.468 kJ·mol-1 to -5.464 kJ·mol-1. In an effort to comprehend the underlying basis of this interaction, we have also carried out a ri rous decomposition of the interaction energies using the symmetry adapted perturbational theory (SAPT) method. The results indicated that electro-static energies, induction energies, dispersion energies, and exchange-repulsion energies were all important to the total binding energies. The contribution of the induction energy to total attractive energy decreased from 37.8% in BeH2…HF complex to 24.0% in BeH2…HI complex. The dispersion energy dramatically increased from 16.0%in BeH2…HF complex to 33.8% in BeH2…HI complex.
- Dihydrogen bonding; Symmetry adapted perturbation theory (SAPT); BeH2; Hydrogen halides
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Nature and Structural Property of Dihydrogen-bond Complexes of BeH2 with Hydrogen Halides

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通讯作者: 陈斌, bchen63@163.com

Nature and Structural Property of Dihydrogen-bond Complexes of BeH₂ with Hydrogen Halides