Estudo das ligações de hidrogênio para dímeros formados pelas moléculas de H2O, NH3, HF, HCl e HBr através de cálculos baseados em primeiros princípios
Data(s) |
01/09/2011
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Resumo |
Hydrogen bond energies of fifteen dimers were calculated using the large basis set 6-311++G(3df,3pd), at Hartree-Fock (HF) level including Møller-Plesset (MP2) calculations. The procedure for obtaining such energies were based on the dimer's energy rise provoked by increasing in intermolecular distance of the system component units. Deviations from a strictly linear hydrogen bond were investigated and rotational barriers were also computed allowing the calculation of the second order attractive interactions. In order to provide a more objective definition of hydrogen bond, a lower energy limit was proposed in place of the merely empirical parameters employed in the classical definition |
Formato |
text/html |
Identificador |
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000900020 |
Idioma(s) |
pt |
Publicador |
Sociedade Brasileira de Química |
Fonte |
Química Nova v.34 n.9 2011 |
Palavras-Chave | #hydrogen bond; ab initio #electron correlation |
Tipo |
journal article |