Theoretical Study of Rb2 in HeN: Potential Energy Surface and Monte Carlo Simulations | Zendy

Grégoire Guillon | Zendy; Alexandre Zanchet | Zendy; Markku Leino | Zendy; Alexandra Viel | Zendy; Robert E. Zillich | Zendy

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Theoretical Study of Rb₂ in He_N: Potential Energy Surface and Monte Carlo Simulations

Author(s) -

Grégoire Guillon,

Alexandre Zanchet,

Markku Leino,

Alexandra Viel,

Robert E. Zillich

Publication year - 2011

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/jp112053b

Subject(s) - helium , monte carlo method , helium atom , surface (topology) , quantum monte carlo , physics , ab initio , potential energy surface , potential energy , helium 4 , atomic physics , atom (system on chip) , ab initio quantum chemistry methods , plane (geometry) , molecule , quantum mechanics , mathematics , geometry , statistics , computer science , embedded system

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.

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