Full dimension Rb2He ground triplet potential energy surface and quantum scattering calculations

Abstract

We have developed a three-dimensional potential energy surface for the lowest triplet state of the Rb(2)He complex. A global analytic fit is provided as in the supplementary material [see supplementary material at http://dx.doi.org/10.1063/1.4709433 for the corresponding Fortran code]. This surface is used to perform quantum scattering calculations of (4)He and (3)He colliding with (87)Rb(2) in the partial wave J = 0 at low and ultralow energies. For the heavier helium isotope, the computed vibrational relaxation probabilities show a broad and strong shape resonance for a collisional energy of 0.15 K and a narrow Feshbach resonance at about 17 K for all initial Rb(2) vibrational states studied. The broad resonance corresponds to an efficient relaxation mechanism that does not occur when (3)He is the colliding partner. The Feshbach resonance observed at higher collisional energy is robust with respect to the isotopic substitution. However, its effect on the vibrational relaxation mechanism is faint for both isotopes.

Picosecond solvation dynamics of alkali cations in superfluidHe4nanodroplets

“…[35]. These potentials are based on perturbative calculations but agree well with recent ab initio computations for Rb-He [36][37][38] and Cs-He [38] carried out at the CCSD(T) level of theory adopting extended basis sets.…”

Quantum rotation of Rb2 (3 Σ u + ) attached to HeN droplets: a path-integral Monte Carlo study

“…Guillon et al [21] developed a different potential for a rigid Rb 2 ( 3 Σ + u ) interacting with a He atom and performed quantum Monte Carlo (MC) calculations for both He N -Rb 2 clusters with N ≤ 20 and for Rb 2 on a He surface. Directly related with this subject, collisions between He and Rb 2 have been investigated by means of quantum mechanical scattering calculations on a new surface for the system in which the internal vibrational degrees of freedom of the rubidium diatom have been included [38].…”

Application of the spectral element method to the solution of the multichannel Schrödinger equation

“…(22) is inserted on the lhs of Eqs. (23) and (24) and the latter are projected on the angular basis Φ N (L) (Ω). The resulting linear system can be easily solved for K in terms of R…”