Ab initio potentials of F + Li-2 accessible at ultracold temperatures

K. W. A. Wright, Ian C. Lane

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)
183 Downloads (Pure)

Abstract

Ab initio calculations for the strongly exoergic Li-2 + F harpoon reaction are presented using density-functional theory, complete active space self-consistent field, and multireference configuration interaction methods to argue that this reaction would be an ideal candidate for investigation with ultracold molecules. The lowest six states are calculated with the aug-correlation-consistent polarized valence triple-zeta basis set and at least two can be accessed by a ground rovibronic Li-2 molecule with zero collision energy at all reaction geometries. The large reactive cross section (characteristic of harpoon reactions) and chemiluminescent products are additional attractive features of these reactions.
Original languageEnglish
Article number032715
JournalPhysical Review A (Atomic, Molecular, and Optical Physics)
Volume82
Issue number3
DOIs
Publication statusPublished - 29 Sep 2010

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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