| Literature DB >> 20707556 |
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