Structure and thermochemistry of K{sub 2}Rb, KRb{sub 2}, and K{sub 2}Rb{sub 2}
- Department of Physics, University of Connecticut, Storrs, Connecticut 06269 (United States)
The formation and interaction of ultracold polar molecules is a topic of active research. Understanding possible reaction paths and molecular combinations requires accurate studies of the fragment and product energetics. We have calculated accurate gradient optimized ground-state structures and zero-point corrected atomization energies for the trimers and tetramers formed by the reaction of KRb with KRb and corresponding isolated atoms. The K{sub 2}Rb and KRb{sub 2} trimers are found to have global minima at the C{sub 2v} configuration with atomization energies of 6065 and 5931 cm{sup -1} while the tetramer is found to have two stable planar structures, of D{sub 2h} and C{sub s} symmetry, which have atomization energies of 11131 cm{sup -1} and 11133 cm{sup -1}, respectively. We have calculated the minimum energy reaction path for the reaction KRb + KRb to K{sub 2} + Rb{sub 2} and found it to be barrierless.
- OSTI ID:
- 21440438
- Journal Information:
- Physical Review. A, Vol. 82, Issue 1; Other Information: DOI: 10.1103/PhysRevA.82.010502; (c) 2010 The American Physical Society; ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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