Estimando o Impacto de um conjunto de bases para todos os elétrons e efeitos relativísticos escalares na estrutura, estabilidade e reatividade de aglomerados de cobre pequenos

Abstract

Basis sets of valence double and quadruple zeta qualities and the Dougla-KrollHess (DKH) approximation are used to estimate the impact of an all-electron basis set and scalar relativistic effects on the structure, stability, and electronic properties of small neutral copper clusters (Cuw, w ? 8). At the B3PW91 non-relativistic and relativistic levels of theory, the bond length, binding energy, ionization potential, electron affinity, chemical potential, chemical hardness, and electrophilicity index are calculated. The results show that the agreement with experiment improves significantly when the DKH Hamiltonian combined with an all-electron relativistic basis set is used. Polarizabilities are also reported.