Estudo das ligações de hidrogênio para dímeros formados pelas moléculas de H2O, NH3, HF, HCl e HBr através de cálculos baseados em primeiros princípios
| Autor: | Sergio Duvoisin Jr, Ighor Cunha Vieira Lima, Carlos Alberto Kuhnen |
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| Jazyk: | English<br />Spanish; Castilian<br />Portuguese |
| Rok vydání: | 2011 |
| Předmět: | |
| Zdroj: | Química Nova, Vol 34, Iss 9, Pp 1595-1603 (2011) |
| Druh dokumentu: | article |
| ISSN: | 1678-7064 0100-4042 |
| DOI: | 10.1590/S0100-40422011000900020 |
| Popis: | 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 |
| Databáze: | Directory of Open Access Journals |
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