Hydrogen bond study by ab initio calculations for dimers formed from H2O, NH3, HF, HCl and HBr monomers

Química Nova

Universidade do Estado do Amazonas, Manaus, Brasil¹  Lima, Ighor Cunha Vieira¹  Universidade Federal de Santa Catarina, Florianópolis, Brasil¹  Kuhnen, Carlos Alberto¹  Duvoisin Jr, Sergio¹ 

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

DOI  :  10.1590/S0100-40422011000900020

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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】

Unknown