Estimating the Impact of an All-Electron Basis Set and Scalar Relativistic Effects on the Structure, Stability, and Reactivity of Small Copper Clusters

AUTOR(ES)

Jorge, Francisco E., Ferreira, Igor B., Soprani, Danilo D., Gomes, Thieberson

FONTE

J. Braz. Chem. Soc.

DATA DE PUBLICAÇÃO

2016-01

RESUMO

Basis sets of valence double and quadruple zeta qualities and the Douglas-Kroll-Hess (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 (Cun, n ≤ 8). At the Becke three-parameter for exchange and Perdew-Wang 91 for correlation (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 and hyperpolarizability are also reported. At the B3PW91 level, all-electron basis sets are shown to be more reliable than effective core potential valence basis sets in the determination of the second hyperpolarizability of copper clusters.

Documentos Relacionados

• Electrochemical and NMR spectroscopic studies of distal pocket mutants of nitrophorin 2: Stability, structure, and dynamics of axial ligand complexes
• Stability, structure and complexity of yeast chromosome III.
• Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters
• Effects of cannabis on pulmonary structure, function and symptoms
• Transition-state structure as a unifying basis in protein-folding mechanisms: Contact order, chain topology, stability, and the extended nucleus mechanism