Molecular dynamics study of the sonic horizon of microscopic Laval nozzles.

A Laval nozzle can accelerate expanding gas above supersonic velocities, while cooling the gas in the process. This work investigates this process for microscopic Laval nozzles by means of nonequilibrium molecular dynamics simulations of stationary flow, using grand-canonical Monte Carlo particle reservoirs. We study the steady-state expansion of a simple fluid, a monoatomic gas interacting via a Lennard-Jones potential, through an idealized nozzle with atomically smooth walls.

Nonadiabatic Laser-Induced Alignment Dynamics of Molecules on a Surface.

We demonstrate that a sodium dimer, Na_{2}(1^{3}Σ_{u}^{+}), residing on the surface of a helium nanodroplet, can be set into rotation by a nonresonant 1.0 ps infrared laser pulse. The time-dependent degree of alignment measured, exhibits a periodic, gradually decreasing structure that deviates qualitatively from that expected for gas-phase dimers.

Rotational Coherence Spectroscopy of Molecules in Helium Nanodroplets: Reconciling the Time and the Frequency Domains.

Alignment of OCS, CS_{2}, and I_{2} molecules embedded in helium nanodroplets is measured as a function of time following rotational excitation by a nonresonant, comparatively weak ps laser pulse. The distinct peaks in the power spectra, obtained by Fourier analysis, are used to determine the rotational, B, and centrifugal distortion, D, constants. For OCS, B and D match the values known from IR spectroscopy.

Quantum phases of dipolar rotors on two-dimensional lattices.

The quantum phase transitions of dipoles confined to the vertices of two-dimensional lattices of square and triangular geometry is studied using path integral ground state quantum Monte Carlo. We analyze the phase diagram as a function of the strength of both the dipolar interaction and a transverse electric field. The study reveals the existence of a class of orientational phases of quantum dipolar rotors whose properties are determined by the ratios between the strength of the anisotropic dipole-dipole interaction, the strength of the applied transverse field, and the rotational constant.

Rotational dissociation of impulsively aligned van der Waals complexes.

The nonadiabatic alignment dynamics of weakly bound molecule-atom complexes, induced by a moderately intense 300 fs nonresonant laser pulse, is calculated by direct numerical solution of the time-dependent Schrödinger equation. Our method propagates the wave function according to the coupled channel equations for the complex, which can be done in a very efficient and stable manner out to large times. We present results for two van der Waal complexes, CS-He and HCCH-He, as respective examples of linear molecules with large and small moments of inertia.

Laser-Induced Rotation of Iodine Molecules in Helium Nanodroplets: Revivals and Breaking Free.

Rotation of molecules embedded in helium nanodroplets is explored by a combination of fs laser-induced alignment experiments and angulon quasiparticle theory. We demonstrate that at low fluence of the fs alignment pulse, the molecule and its solvation shell can be set into coherent collective rotation lasting long enough to form revivals. With increasing fluence, however, the revivals disappear-instead, rotational dynamics as rapid as for an isolated molecule is observed during the first few picoseconds.

Solvation of Mg in helium-4: Are there meta-stable Mg dimers?

Experiments with He nanodroplets doped with Mg atoms were interpreted as the observation of the formation of weakly bound magnesium complexes. We present results for single Mg and Mg dimer solvation using the hypernetted chain/Euler-Lagrange (HNC-EL) method as well as path integral Monte Carlo simulations. We find that the phonon-mediated, indirect Mg-Mg interaction adds an oscillatory component to the direct Mg-Mg interaction.

Communication: Dopant-induced solvation of alkalis in liquid helium nanodroplets.

Alkali metal atoms and small alkali clusters are classic heliophobes and when in contact with liquid helium they reside in a dimple on the surface. Here we show that alkalis can be induced to submerge into liquid helium when a highly polarizable co-solute, C, is added to a helium nanodroplet. Evidence is presented that shows that all sodium clusters, and probably single Na atoms, enter the helium droplet in the presence of C.

Excitations and stripe phase formation in a two-dimensional dipolar Bose gas with tilted polarization.

We present calculations of the ground state and excitations of an anisotropic dipolar Bose gas in two dimensions, realized by a nonperpendicular polarization with respect to the system plane. For sufficiently high density, an increase of the polarization angle leads to a density instability of the gas phase in the direction where the anisotropic interaction is strongest. Using a dynamic many-body theory, we calculate the dynamic structure function in the gas phase which shows the anisotropic dispersion of the excitations.

Roton-roton crossover in strongly correlated dipolar Bose-Einstein condensates.

We study the pair correlations and excitations of a dipolar Bose gas layer. The anisotropy of the dipole-dipole interaction allows us to tune the strength of pair correlations from strong to weak perpendicular and weak to strong parallel to the layer by increasing the perpendicular trap frequency. This change is accompanied by a roton-roton crossover in the spectrum of collective excitations, from a roton caused by the head-to-tail attraction of dipoles to a roton caused by the side-by-side repulsion, while there is no roton excitation for intermediate trap frequencies.

Homogeneous Bose gas of dipolar molecules in the mean field approximation.

We present a mean field analysis of the effects of molecular rotation on the excitation spectrum and stability of ultracold dipolar gases. For an unpolarized homogeneous gas interacting with a pure dipole-dipole interaction, we find that for the rotational state L = 1 the dipole-dipole interaction causes a splitting of the translation-rotation energy levels into a single M = 0 and a doubly degenerate M = ±1 excitation. For all other rotational states, the dipole-dipole interaction does not lead to coupling of translations and rotations and therefore has no effect on the rotational degeneracy of the excitations.

Theoretical study of Rb2 in He(N): potential energy surface and Monte Carlo simulations.

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.

Electronically excited rubidium atom in helium clusters and films. II. Second excited state and absorption spectrum.

Following our work on the study of helium droplets and film doped with one electronically excited rubidium atom Rb(∗) ((2)P) [M. Leino, A. Viel, and R.

Rotational spectra of methane and deuterated methane in helium.

We present calculations of the rotational excitations of CH(4) and CD(4) in helium using correlated basis function theory for excited states of spherical top molecules, together with ground state helium density distributions computed by diffusion Monte Carlo simulations. We derive the rotational self-energy for symmetric top molecules, generalizing the previous analysis for linear molecules. The analysis of the self-energy shows that in helium the symmetry of a rigid spherical rotor is lost.

Extrapolated high-order propagators for path integral Monte Carlo simulations.

We present a new class of high-order imaginary time propagators for path integral Monte Carlo simulations that require no higher order derivatives of the potential nor explicit quadratures of Gaussian trajectories. Higher orders are achieved by an extrapolation of the primitive second-order propagator involving subtractions. By requiring all terms of the extrapolated propagator to have the same Gaussian trajectory, the subtraction only affects the potential part of the path integral.

Dynamics of a two-dimensional system of quantum dipoles.

A detailed microscopic analysis of the dynamic structure function S(k,omega) of a two-dimensional Bose system of dipoles polarized along the direction perpendicular to the plane is presented and discussed. Starting from ground-state quantities obtained using a quantum diffusion Monte Carlo algorithm, the density-density response is evaluated in the context of the correlated basis functions (CBF) theory. CBF predicts a sharp peak and a multiexcitation component at higher energies produced by the decay of excitations.

Electronically excited rubidium atom in a helium cluster or film.

We 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.

Lineshape of rotational spectrum of CO in (4)He droplets.

In a recent experiment the rovibrational spectrum of CO isotopomers in superfluid helium-4 droplets was measured, and a Lorentzian lineshape with a large line width of 0.024 K (half width at half maximum) was observed [von Haeften et al., Phys.

Solvation structure and rotational dynamics of LiH in 4He clusters.

We present results of path integral Monte Carlo simulations of LiH solvated in superfluid 4He clusters of size up to N = 100. Despite the light mass of LiH and the strongly anisotropic LiH-He potential with a large repulsion at the hydrogen end, LiH is solvated inside the cluster for sufficiently large N. Using path integral correlation function analysis, we have determined the dipole (J = 1) rotational excitations of the cluster and a corresponding effective rotational constant Beff of the solvated LiH.

Path integral methods for rotating molecules in superfluids.

We present a path integral Monte Carlo (PIMC) methodology for quantum simulation of molecular rotations in superfluid environments such as helium and para-hydrogen that combines the sampling of rotational degrees of freedom for a molecular impurity with multilevel Metropolis sampling of Bose permutation exchanges for the solvating species. We show how the present methodology can be applied to the evaluation of imaginary time rotational correlation functions of the molecular impurity, from which the effective rotational constants can be extracted. The combined rotation/permutation sampling approach allows for the first time explicit assessment of the effect of Bose permutations on molecular rotation dynamics, and the converse, i.

OCS in para-hydrogen clusters: rotational dynamics and superfluidity.

We present a detailed analysis of the rotational excitations of the linear OCS molecule solvated by a variable number of para-hydrogen molecules (9 < or = N < or = 17). The effective rotational constant extracted from the fit of the rotational energy levels decreases up to N = 13, indicating near-rigid coupling between OCS rotations and para-hydrogen motion. Departure from rigidity is instead seen for larger clusters with 14 < or = N < or = 17.

Roton-rotation coupling of acetylene in 4He.

Rotational absorption spectra of acetylene in superfluid 4He calculated using a path-integral correlation function approach are seen to result in an anomalously large distortion constant in addition to a reduced rotational constant, with values in excellent agreement with recent experiments. Semianalytic treatment of the dynamics with a combined correlated basis function-diffusion Monte Carlo method reveals that this anomalous behavior is due to strong coupling of the higher rotational states of the molecule with the roton and maxon excitations of 4He, and the associated divergence of the 4He density of states in this region.

Apical sealing ability of Thermafil following immediate and delayed post space preparations.

Sixty extracted human teeth were prepared in a step-back flare method. Forty-five were obturated with plastic Thermafil and 15 were filled with lateral condensation. The Thermafil filled teeth were divided into three groups consisting of no post preparation, immediate post preparation, or delayed post preparation.

Evaluation of internal sealing ability of three materials.

Thirty-six maxillary central incisors were prepared in a manner similar to nonvital bleaching procedures. They were examined with respect to the degree of procion green dye penetration of dentin with and without heating. Cavit, IRM, and zinc phosphate cement were used to evaluate their sealing ability.

Influence of the major and minor foramen diameters on apical electronic probe measurements.

There have been conflicting reports on the accuracy of electronic devices used for determining working length. The influence of the major and minor diameters on electronic probe measurements were evaluated to ascertain whether anatomical features of the apical portion of the canal might be responsible for these discrepancies. Forty-seven nonrestorable teeth selected from 22 patients were studied.