Estudo das ligações de hidrogênio para dímeros formados pelas moléculas de H2O, NH3, HF, HCl e HBr através de cálculos baseados em primeiros princípios
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
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| Main Authors: | , , |
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| Format: | Digital revista |
| Language: | Portuguese |
| Published: |
Sociedade Brasileira de Química
2011
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| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422011000900020 |
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