Electron affinity of Li7 calculated with the inclusion of nuclear motion and relativistic corrections

Monika Stanke, Dariusz Kȩdziera, Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Explicitly correlated Gaussian functions have been used to perform very accurate variational calculations for the ground states of Li7 and Li-7. The nuclear motion has been explicitly included in the calculations (i.e., they have been done without assuming the Born-Oppenheimer (BO) approximation). An approach based on the analytical energy gradient calculated with respect to the Gaussian exponential parameters was employed. This led to a noticeable improvement of the previously determined variational upper bound to the nonrelativistic energy of Li-. The Li energy obtained in the calculations matches those of the most accurate results obtained with Hylleraas functions. The finite-mass (non-BO) wave functions were used to calculate the α2 relativistic corrections (α=1c). With those corrections and the α3 and α4 corrections taken from Pachucki and Komasa [J. Chem. Phys. 125, 204304 (2006)], the electron affinity (EA) of Li7 was determined. It agrees very well with the most recent experimental EA.

Original languageEnglish
Article number134107
JournalJournal of Chemical Physics
Volume127
Issue number13
DOIs
Publication statusPublished - Oct 11 2007

    Fingerprint

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this