期刊
PHYSICAL REVIEW A
卷 91, 期 1, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.91.012708
关键词
-
资金
- Army Research Office, MURI [W911NF-12-1-0476]
- National Science Foundation [PHY-1308573, PHY-1205838]
- Spanish MICINN [FIS2011-29596-C02-01]
- US Department of Energy of the Laboratory Directed Research and Development Program at Los Alamos National Laboratory [20140309ER]
- National Security Administration of the US Department of Energy [DE-AC52-06NA25396]
- Direct For Mathematical & Physical Scien
- Division Of Physics [1205838, 1308573] Funding Source: National Science Foundation
A first principles study of the dynamics of Li-6(S-2) + (LiYb)-Li-6-Yb-174((2)Sigma(+)) -> Li-6(2)((1)Sigma(+)) + Yb-174(S-1) 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 Li-6(2) 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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据