An Ab Initio MP2 Study of HCN-HX Hydrogen Bonded Complexes
نویسندگان
چکیده
منابع مشابه
Ab initio study of the isomeric equilibrium of the HCN...H2O and H2O...HCN hydrogen-bonded clusters.
An ab initio study of the stability, spectroscopic properties, and isomeric equilibrium of the hydrogen-bonded HCN...H2O and H2O...HCN isomers is presented. Density functional theory and perturbative second-order MP2 and coupled-cluster CCSD(T) calculations were carried out and binding energies obtained with correlation-consistent basis sets including extrapolation to the infinity basis set lev...
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Isotropic and anisotropic chemical shifts for all atoms of complexes CH3HO . . . H2O and CH3OH . . . OH2 have been calculated at the Hartree–Fock, secondorder Møller-Plesset (MP2) and density functional (B3LYP) theoretical levels using the 6-311 G(2d,2p) basis set. The influence of the hydrogen bond formation on the nuclear magnetic resonance chemical shifts in all atoms is analyzed. The basis ...
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MP2/6-31++G** and B3LYP/6-31++G** ab initio molecular orbital calculations have been performed in order to obtain molecular geometries, binding energies and vibrational properties of the C2H2-HF, C2H(CH3)-HF and C2(CH3)2-HF H-bonded complexes. As expected, the more pronounced effects on the structural properties of the isolated molecules due to complexation was verified for the C[triple bond]C ...
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ژورنال
عنوان ژورنال: Journal of the Brazilian Chemical Society
سال: 1998
ISSN: 0103-5053
DOI: 10.1590/s0103-50531998000500016