183 research outputs found
Feshbach resonances and weakly bound molecular states of boson-boson and boson-fermion NaK pairs
We study theoretically magnetically induced Feshbach resonances and
near-threshold bound states in isotopic NaK pairs. Our calculations accurately
reproduce Feshbach spectroscopy data on NaK and explain the origin of
the observed multiplets in the p-wave [Phys. Rev. A 85, 051602(R) (2012)]. We
apply the model to predict scattering and bound state threshold properties of
the boson-boson NaK and NaK systems. We find that the NaK
isotopic pair presents broad magnetic Feshbach resonances and favorable
ground-state features for producing non-reactive polar molecules by two-photon
association. Broad s-wave resonances are also predicted for NaK
collisions.Comment: 39 pages, 15 figures. Phys. Rev. A in pres
Structure and spectroscopy of doped helium clusters using quantum Monte Carlo techniques
We present a comparative study of the rotational characteristics of various
molecule-doped 4He clusters using quantum Monte Carlo techniques. The
theoretical conclusions obtained from both zero and finite temperature Monte
Carlo studies confirm the presence of two different dynamical regimes that
correlate with the magnitude of the rotational constant of the molecule, i.e.,
fast or slow rotors. For a slow rotor, the effective rotational constant for
the molecule inside the helium droplet can be determined by a microscopic
two-fluid model in which helium densities computed by path integral Monte Carlo
are used as input, as well as by direct computation of excited energy levels.
For a faster rotor, the conditions for application of the two-fluid model for
dynamical analysis are usually not fulfilled and the direct determination of
excitation energies is then mandatory. Quantitative studies for three molecules
are summarized, showing in each case excellent agreement with experimental
results
Full dimension Rb2He ground triplet potential energy surface and quantum scattering calculations
International audienceWe have developed a three-dimensional potential energy surface for the lowest triplet state of the Rb2He complex. A global analytic fit is provided as in the supplementary material [see supplementary material at http://dx.doi.org/10.1063/1.4709433E-JCPSA6-136-034218 for the corresponding Fortran code]. This surface is used to perform quantum scattering calculations of 4He and 3He colliding with 87Rb2 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 Rb2 vibrational states studied. The broad resonance corresponds to an efficient relaxation mechanism that does not occur when 3He 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
Electronically excited rubidium atom in a helium cluster or film.
International audienceWe present theoretical studies of helium droplets and films doped with one electronically excited rubidium atom Rb( *) ((2)P). Diffusion and path integral Monte Carlo approaches are used to investigate the energetics and the structure of clusters containing up to 14 helium atoms. The surface of large clusters is approximated by a helium film. The nonpair additive potential energy surface is modeled using a diatomic in molecule scheme. Calculations show that the stable structure of Rb( *)He(n) consists of a seven helium atom ring centered at the rubidium, surrounded by a tirelike second solvation shell. A very different structure is obtained when performing a "vertical Monte Carlo transition." In this approach, a path integral Monte Carlo equilibration starts from the stable configuration of a rubidium atom in the electronic ground state adsorbed to the helium surface after switching to the electronically excited surface. In this case, Rb( *)He(n) relaxes to a weakly bound metastable state in which Rb( *) sits in a shallow dimple. The interpretation of the results is consistent with the recent experimental observations [G. Aubock et al., Phys. Rev. Lett. 101, 035301 (2008)]
Blueshift and intramolecular tunneling of NH[sub 3] umbrella mode in [sup 4]He[sub n] clusters
International audienceWe present diffusion Monte Carlo calculations of the ground and first excited vibrational states of NH(3) (4)He(n) for n< or =40. We use the potential energy surface developed by one of us [M. P. Hodges and R. J. Wheatley, J. Chem. Phys. 114, 8836 (2001)], which includes the umbrella mode coordinate of NH(3). Using quantum Monte Carlo calculations of excited states, we show that this potential is able to reproduce qualitatively the experimentally observed effects of the helium environment, namely, a blueshift of the umbrella mode frequency and a reduction of the tunneling splittings in ground and first excited vibrational states of the molecule. These basic features are found to result regardless of whether dynamical approximations or exact calculations are employed
LiHe spectra from brown dwarfs to helium clusters
International audienceThe detection of Li I lines is the most decisive spectral indicator of substellarity for young brown dwarfs with masses below about 0.06 solar mass. Due to the weakness of the Li resonance lines, it is important to be able to model precisely both their core widths and their wing profiles. This allows an adequate prediction of the mass at which Li lines reappear in the spectra of brown dwarfs for a given age, or reversely an accurate determination of the age of a cluster. We report improved line profiles and the dependence of line width on temperature suitable for modeling substellar atmospheres that were determined from new LiHe molecular potential energies. Over a limited range of density and temperature, comparison with laboratory measurements was used to validate the potential energies which support the spectral line profile theory
Importance Sampling in Rigid Body Diffusion Monte Carlo
We present an algorithm for rigid body diffusion Monte Carlo with importance
sampling, which is based on a rigorous short-time expansion of the Green's
function for rotational motion in three dimensions. We show that this
short-time approximation provides correct sampling of the angular degrees of
freedom, and provides a general way to incorporate importance sampling for all
degrees of freedom. The full importance sampling algorithm significantly
improves both calculational efficiency and accuracy of ground state properties,
and allows rotational and bending excitations in molecular van der Waals
clusters to be studied directly.Comment: Accepted for publication in Computer Physics Communication
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