Literature DB >> 20707556

Quantum Monte Carlo ground state energies for the singly charged ions from Li through Ar.

P Maldonado1, A Sarsa, E Buendía, F J Gálvez.   

Abstract

Nonrelativistic frozen nucleus all-electron Quantum Monte Carlo ground state energies of positive and negative ions Li(+) to Ar(+) and Li(-) to Cl(-), respectively, are reported. Explicitly correlated wave functions with a single configuration model function times a Jastrow factor are employed for all of the systems studied. The accuracy obtained for the ions in the third period is similar to that reached for the ions in the second one. For those ions with a stronger multiconfiguration nature a restricted multiconfiguration expansion has been employed. The ground state energy here obtained for the charged species shows a similar quality to that reached for neutral atoms. Starting from those results, ionization potentials and electron affinities are calculated.

Entities:  

Year:  2010        PMID: 20707556     DOI: 10.1063/1.3467879

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  2 in total

1.  A grid-based variational method to the solution of the Schrödinger equation: the q-exponential and the near Hartree-Fock results for the ground state atomic energies.

Authors:  Rogério Custodio; Guilherme de Souza Tavares de Morais; Maurício Gustavo Rodrigues
Journal:  J Mol Model       Date:  2018-07-02       Impact factor: 1.810

2.  Correlated Wave Functions for Electron-Positron Interactions in Atoms and Molecules.

Authors:  Jorge Alfonso Charry Martinez; Matteo Barborini; Alexandre Tkatchenko
Journal:  J Chem Theory Comput       Date:  2022-03-25       Impact factor: 6.006

  2 in total

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