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Issue 18, 2014
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A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 (M = Li, Na, K, Rb, Cu, Ag and Au)

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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.

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

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Publication details

The article was received on 27 Jan 2014, accepted on 20 Mar 2014 and first published on 21 Mar 2014


Article type: Paper
DOI: 10.1039/C4CP00416G
Citation: Phys. Chem. Chem. Phys., 2014,16, 8639-8645
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    A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters MAl4 (M = Li, Na, K, Rb, Cu, Ag and Au)

    B. G. A. Brito, G.-Q. Hai, J. N. Teixeira Rabelo and L. Cândido, Phys. Chem. Chem. Phys., 2014, 16, 8639
    DOI: 10.1039/C4CP00416G

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