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Ultracold chemistry with alkali-metal-rare-earth molecules

AuthorsMakrides, C.; Hazra, J.; Pradhan, G.B.; Petrov, A.; Kendrick, B.K.; González-Lezana, Tomás ; Balakrishnan, N.; Kotochigova, S.
Issue Date20-Jan-2015
PublisherAmerican Physical Society
CitationPhysical Review A - Atomic, Molecular, and Optical Physics 91: 012708 (2015)
Abstract© 2015 American Physical Society. A first principles study of the dynamics of Li6(2S)+Li6Yb174(2Σ+)→6Li2(1Σ+)+Yb174(1S) reaction is presented at cold and ultracold temperatures. The computations involve determination and analytic fitting of a three-dimensional potential energy surface for the Li2Yb system and quantum dynamics calculations of varying complexities, ranging from exact quantum dynamics within the close-coupling scheme, to statistical quantum treatment, and universal models. It is demonstrated that the two simplified methods yield zero-temperature limiting reaction rate coefficients in reasonable agreement with the full close-coupling calculations. The effect of the three-body term in the interaction potential is explored by comparing quantum dynamics results from a pairwise potential that neglects the three-body term to that derived from the full interaction potential. Inclusion of the three-body term in the close-coupling calculations was found to reduce the limiting rate coefficients by a factor of two. The reaction exoergicity populates vibrational levels as high as v=19 of the Li62 molecule in the limit of zero collision energy. Product vibrational distributions from the close-coupling calculations reveal sensitivity to inclusion of three-body forces in the interaction potential. Overall, the results indicate that a simplified model based on the long-range potential is able to yield reliable values of the total reaction rate coefficient in the ultracold limit but a more rigorous approach based on statistical quantum or quantum close-coupling methods is desirable when product rovibrational distribution is required.
Description12 págs.; 9 figs.; tab.; PACS number(s): 34.50.Cx, 34.50.Lf, 82.20.Xr
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevA.91.012708
Identifiersdoi: 10.1103/PhysRevA.91.012708
issn: 1094-1622
Appears in Collections:(CFMAC-IFF) Artículos
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