Non-Born-Oppenheimer study of positronic molecular systems: e +LiH

Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

53 Citations (Scopus)

Abstract

The ground state of e +LiH was discussed to measure non-Born-Oppenheimer (BO) variational approximations using correlated Gaussian functions with preexponential factors. The non-BO energies of HPs, LiH and Li + were also determined to calculate positron detachment energy of e +LiH and dissociation energy corresponding to e +LiH fragmentation into HPs and Li +. The lowest variational upper-bounds to ground state energies were observed for all systems. The e +LiH dissociation energy was found to be 0.036548 hartree and annihilation rates of HPs and e +LiH were also calculated.

Original languageEnglish
Pages (from-to)6051-6055
Number of pages5
JournalJournal of Chemical Physics
Volume120
Issue number13
DOIs
Publication statusPublished - Apr 1 2004

ASJC Scopus subject areas

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

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