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

Química Nova

Sergio Duvoisin Jr²  Ighor Cunha Vieira Lima²  Carlos Alberto Kuhnen¹ 

[1] ,Universidade do Estado do Amazonas Escola Superior de Tecnologia Curso de Engenharia QuímicaManaus AM ,Brasil

关键词: hydrogen bond;    ab initio;    electron correlation;   

DOI  :  10.1590/S0100-40422011000900020

来源: SciELO

【 摘 要 】

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

【 授权许可】

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