Title
A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters <tex>$MAl_{4}$</tex> - (M = Li, Na, K, Rb, Cu, Ag and Au) A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters <tex>$MAl_{4}$</tex> - (M = Li, Na, K, Rb, Cu, Ag and Au)
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Cambridge ,
Subject
Physics
Chemistry
Source (journal)
Physical chemistry, chemical physics / Chemical Society [London] - Cambridge, 1999, currens
Volume/pages
16(2014) :18 , p. 8639-8645
ISSN
1463-9076
1463-9084
ISI
000334602900052
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
https://repository.uantwerpen.be/docman/iruaauth/a91de1/70f7642.pdf
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