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arXiv physics/0608200physics.atom-phphysics.chem-ph
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OH和Rb的冷碰撞。一、自由碰撞

Cold collisions of OH and Rb. I: the free collision

Manuel Lara, John L. Bohn, Daniel E. Potter, Pavel Soldán, Jeremy M. Hutson

摘要:

我们计算了Rb($^1 S$)+ OH($^2 Π_{3/2}$)体系冷碰撞和超冷碰撞的弹性和状态分辨非弹性截面,包括精细结构和超精细效应.通过高水平的{ \em ab initio}电子结构计算,我们发展了一组新的Rb-OH($^2 Π$)的五个势能面,它们在共价态和离子对态之间呈现出锥形交叉.表面被转换成一个准绝热表示。碰撞问题是扩大在一组通道适合于处理系统中存在的电场和/或磁场,虽然我们认为在这项工作中的零场限制。由于涉及大量的散射通道,我们提出并利用适当的近似。为了解释两个碰撞伙伴在短程区域的超精细结构,我们开发了一个框架转换程序,其中包括大部分的超精细哈密顿量。散射截面的顺序为$10^{-13}$厘米$^2$的斯塔克减速器的典型温度进行预测。我们还得出结论,自旋取向的合作伙伴是完全打乱在碰撞过程中。两个交感冷却的OH分子在超冷Rb原子的环境和实验观测的碰撞的影响进行了讨论。

英文摘要:

We have calculated elastic and state-resolved inelastic cross sections for cold and ultracold collisions in the Rb($^1 S$) + OH($^2 Π_{3/2}$) system, including fine-structure and hyperfine effects. We have developed a new set of five potential energy surfaces for Rb-OH($^2 Π$) from high-level {\em ab initio} electronic structure calculations, which exhibit conical intersections between covalent and ion-pair states. The surfaces are transformed to a quasidiabatic representation. The collision problem is expanded in a set of channels suitable for handling the system in the presence of electric and/or magnetic fields, although we consider the zero-field limit in this work. Because of the large number of scattering channels involved, we propose and make use of suitable approximations. To account for the hyperfine structure of both collision partners in the short-range region we develop a frame-transformation procedure which includes most of the hyperfine Hamiltonian. Scattering cross sections on the order of $10^{-13}$ cm$^2$ are predicted for temperatures typical of Stark decelerators. We also conclude that spin orientation of the partners is completely disrupted during the collision. Implications for both sympathetic cooling of OH molecules in an environment of ultracold Rb atoms and experimental observability of the collisions are discussed.

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