Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters

• Published in: Chemical physics Vol. 565; p. 111767
• Main Authors: Angelotti, Wagner F.D., Haiduke, Roberto L.A., da Silva, Albérico B.F.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.01.2023
• Subjects: Ab-initio calculations; Electronic correlation; Electronic properties; Equilibrium geometries; Relativistic effective core potential; Relativistic effective core potential; Electronic properties; Electronic correlation; Equilibrium geometries; Ab-initio calculations

[Display omitted] Electronic structure properties of 13-atom icosahedral alkali metal clusters (X13, X = Li, Na, K, Rb, and Cs) were investigated with the Diffusion Monte Carlo (DMC) and Density Functional Theory (DFT) methods. The overall results of vertical ionization energies, vertical electron a...