We applied the variational Monte Carlo method to the computation of the correlation energy for several first row cations (Li+ through Ne +) and anions (B- through F-). In addition, we obtained estimates of their ionization potentials and electron affinities. The ionization potentials differ from the experimental results on the average by 0.11 eV and the electron affinities differ on the average by 0.07 eV.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry