A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4− (M = Li, Na, K, Rb, Cu, Ag and Au)

Literature Information

Publication Date 2014-03-21
DOI 10.1039/C4CP00416G
Impact Factor 3.676
Authors

Bráulio Gabriel A. Brito, J. N. Teixeira Rabelo, Ladir Cândido


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Abstract

Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4− (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree–Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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