Estudo das ligações de hidrogênio para dímeros formados pelas moléculas de H2O, NH3, HF, HCl e HBr através de cálculos baseados em primeiros princípios


Autoria(s): Duvoisin Jr,Sergio; Lima,Ighor Cunha Vieira; Kuhnen,Carlos Alberto
Data(s)

01/09/2011

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

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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