Institut de Physique de Rennes, UMR 6251, CNRS & Université de Rennes I, F-35042 Rennes, France.
J Phys Chem A. 2011 Jun 30;115(25):6918-26. doi: 10.1021/jp112053b. Epub 2011 Mar 24.
An analytical potential energy surface for a rigid Rb₂ in the ³Σ(u)⁺ state interacting with one helium atom based on accurate ab initio computations is proposed. This 2-dimensional potential is used, together with the pair approximation approach, to investigate Rb₂ attached to small helium clusters He(N) with N = 1-6, 12, and 20 by means of quantum Monte Carlo studies. The limit of large clusters is approximated by a flat helium surface. The relative orientation of the dialkali axis and the helium surface is found to be parallel. Dynamical investigations of the pendular and of the in-plane rotation of the rigid Rb₂ molecule on the surface are presented.
提出了一个基于精确从头算计算的刚性 Rb₂ 在 ³Σ(u)⁺ 态与一个氦原子相互作用的分析势能面。使用这个二维势能，结合对近似方法，通过量子蒙特卡罗研究研究了 Rb₂ 与氦原子簇 He(N)（N=1-6、12 和 20）的结合。通过一个平坦的氦表面来近似大簇的极限。发现双碱轴和氦表面的相对取向是平行的。还提出了刚性 Rb₂ 分子在表面上的 pendular 和平面内旋转的动力学研究。
