Analysis of the ionization potentials of small superalkali lithium clusters based on quantum Monte Carlo simulations

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dc.creatorBrito, Braulio Gabriel Alencar
dc.creatorGuo, Qiang Hai
dc.creatorSilva, Ladir Cândido da
dc.date.accessioned2024-01-31T13:09:24Z
dc.date.available2024-01-31T13:09:24Z
dc.date.issued2018
dc.description.abstractIn order to investigate the electronic correlation effects in the ionization potentials of small lithium clusters, we obtain accurate ground-state energies using the diffusion quantum Monte Carlo simulation. We decompose both the adiabatic and vertical ionization potentials of the clusters into physical components to analyze the nature of the superalkali characteristics of the lithium clusters. We find that the electron-correlation contribution to the ionization potential is mostly canceled out by the orbital relaxation with net contribution less than 0.5 eV. The superalkali characteristics of the clusters is basically determined by the electrostatic and exchange interactions.
dc.identifier.citationBRITO, B. G. A.; G.-Q., Hai; CÂNDIDO, Ladir. Analysis of the ionization potentials of small superalkali lithium clusters based on quantum Monte Carlo simulations. Chemical Physics Letters, Amsterdam, v. 708, p. 54-60, 2018. DOI: 10.1016/j.cplett.2018.07.062. Disponível em: https://www.sciencedirect.com/science/article/pii/S0009261418306134. Acesso em: 23 jan. 2024.
dc.identifier.doi10.1016/j.cplett.2018.07.062
dc.identifier.issn0009-2614
dc.identifier.issne- 1873-4448
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0009261418306134
dc.language.isoeng
dc.publisher.countryHolanda
dc.rightsAcesso Restrito
dc.titleAnalysis of the ionization potentials of small superalkali lithium clusters based on quantum Monte Carlo simulations
dc.typeArtigo

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