On the use of the pseudo-diatomic model for experimental evaluation of stabilization energies of weakly bound molecular complexes

Journal of the Brazilian Chemical Society

Wagner B. De Almeida¹ 

[1] ,UFMG Depto. de Química Belo Horizonte MG ,Brazil

关键词: stabilization energy;    weakly bound complexes;    ab initio;    pseudo-diatomic model;   

DOI  :  10.1590/S0103-50531997000100014

来源: SciELO

【 摘 要 】

Stabilization energies of weakly bound molecular complexes, relative to the isolated monomers constituents, have been evaluated experimentally using the pseudo-diatomic (PD) model employing a Lennard-Jones 6-12 potential (LJ), here denominated the PD-LJ model. This method uses spectroscopic data to estimate the potential depth of weakly bound species. In this work we report a systematic comparison between high level ab initio stabilization energy values and the respective experimental data available for a series of binary complexes, aiming to assess the efficaciousness of the PD-LJ model.

【 授权许可】

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