An investigation of the BSSE effect on the evaluation of Ab Initio interaction energies for cisplatin-water complexes

• Autor(a) principal: Lopes,Juliana Fedoce
• Data de Publicação: 2010
• Outros Autores: Rocha,Willian R., Santos,Hélio F. dos, Almeida,Wagner B. de
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Journal of the Brazilian Chemical Society (Online)
• Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532010000500017
• topic: BSSE; cisplatin-water; interaction energy; ECP; ab initio

In this article the role played by the effective core potential (Pt atom) on the evaluation of basis set superposition error (BSSE) and interaction energies for the complex between cisplatin ([Pt(NH3)2Cl2]) and water was investigated. Eight distinct spatial monomer orientations in the cisplatin-water complex were considered with the counterpoise procedure being employed to calculate the BSSE. The BSSE effect on potential energy curves, required for the determination of Lennard-Jones parameters, is also discussed. The calculations were performed at the HF, DFT (BLYP, B3LYP, BP86, PBE, PW91 functional) and MP2 level with Pople's split valence and Dunning's correlated consistent basis sets.