1. Theoretical Study of Rb2 in HeΝ: Potential Energy Surface and Monte Carlo Simulations.
- Author
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Guillon, Grégroire, Zanchet, Alexandre, Leino, Markku, Viel, Alexandra, and Zillich, Robert E.
- Subjects
- *
POTENTIAL energy surfaces , *HELIUM , *ATOMS , *QUANTUM chemistry , *CHEMISTRY - Abstract
An analytical potential energy surface for a rigid Rb2 in the 3σu+ 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 HeN 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. [ABSTRACT FROM AUTHOR]
- Published
- 2011
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