Ab initio potentials of F+Li{sub 2} accessible at ultracold temperatures
- Innovative Molecular Materials Group, School of Chemistry and Chemical Engineering, Queen's University of Belfast, Stranmillis Road, Belfast BT9 5AG (United Kingdom)
Ab initio calculations for the strongly exoergic Li{sub 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{sub 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.
- OSTI ID:
- 21450567
- Journal Information:
- Physical Review. A, Vol. 82, Issue 3; Other Information: DOI: 10.1103/PhysRevA.82.032715; (c) 2010 The American Physical Society; ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ATOM COLLISIONS
CHEMILUMINESCENCE
CONFIGURATION INTERACTION
CORRELATIONS
CROSS SECTIONS
DENSITY FUNCTIONAL METHOD
FLUORINE
LITHIUM
MOLECULE COLLISIONS
MOLECULES
POTENTIALS
SELF-CONSISTENT FIELD
VALENCE
ALKALI METALS
CALCULATION METHODS
COLLISIONS
ELEMENTS
EMISSION
HALOGENS
LUMINESCENCE
METALS
NONMETALS
PHOTON EMISSION
VARIATIONAL METHODS