Ultracold chemistry with alkali-metal–rare-earth molecules

Makrides, C.; Hazra, J.; Pradhan, G. B.; Petrov, A.; Kendrick, Brian Kent; González-Lezana, T.; Balakrishnan, N.; Kotochigova, S.

doi:10.1103/PhysRevA.91.012708

Title: Ultracold chemistry with alkali-metal–rare-earth molecules

Journal Article · Tue Jan 20 00:00:00 EST 2015 · Physical Review A - Atomic, Molecular, and Optical Physics

DOI:https://doi.org/10.1103/PhysRevA.91.012708· OSTI ID:1471323

Makrides, C. ^[1]; Hazra, J. ^[2]; Pradhan, G. B. ^[2]; Petrov, A. ^[1];

^[3]; González-Lezana, T. ^[4]; Balakrishnan, N. ^[2]; Kotochigova, S. ^[1]

Temple University, Philadelphia, PA (United States)
Univ. of Nevada, Las Vegas, NV (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Instituto de Física Fundamental, IFF-CSIC, Madrid (Spain)

Here, a first principles study of the dynamics of ⁶Li(²S) + ⁶Li¹⁷⁴Yb(²Σ⁺) → ⁶Li₂(¹Σ⁺) + ¹⁷⁴Yb(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 Li₂ Yb 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 ⁶Li₂ 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. In conclusion, 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.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC52-06NA25396; 20140309ER

OSTI ID:: 1471323

Alternate ID(s):: OSTI ID: 1181234

Report Number(s):: LA-UR-14-28770; PLRAAN

Journal Information:: Physical Review A - Atomic, Molecular, and Optical Physics, Vol. 91, Issue 1; ISSN 1050-2947

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 27 works

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Universality and chaoticity in ultracold K+KRb chemical reactions Croft, J. F. E.; Makrides, C.; Li, M. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15897	journal	July 2017
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Non-adiabatic quantum reactive scattering in hyperspherical coordinates Kendrick, Brian K. The Journal of Chemical Physics, Vol. 148, Issue 4 https://doi.org/10.1063/1.5014989	journal	January 2018

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