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

Journal of the Brazilian Chemical Society

Almeida, Wagner B. de¹  Lopes, Juliana Fedoce¹  Santos, Hélio F. dos¹  Rocha, Willian R.¹  Universidade Federal de Juiz de Fora, Juiz de Fora, Brasil¹  Universidade Federal de Minas Gerais, Minas Gerais, Brasil¹ 

关键词: BSSE;    cisplatin-water;    interaction energy;    ECP;    ab initio;   

DOI  :  10.1590/S0103-50532010000500017

学科分类：化学（综合）

来源: SciELO

【 摘 要 】

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.

【 授权许可】

Unknown