2019-11-13T15:42:36Z
https://digital.csic.es/dspace-oai/request
oai:digital.csic.es:10261/130499
2017-07-05T10:36:12Z
com_10261_14181
com_10261_4
col_10261_14182
Makrides, C.
Hazra, J.
Pradhan, G.B.
Petrov, A.
Kendrick, B.K.
González-Lezana, Tomás
Balakrishnan, N.
Kotochigova, S.
2015-01-20
Physical Review A - Atomic, Molecular, and Optical Physics 91: 012708 (2015)
http://hdl.handle.net/10261/130499
10.1103/PhysRevA.91.012708
http://dx.doi.org/10.13039/100008902
http://dx.doi.org/10.13039/100000001
http://dx.doi.org/10.13039/501100004837
© 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.
eng
openAccess
Ultracold chemistry with alkali-metal-rare-earth molecules
artículo