Some recent trends and advances in molecular beam research
Molecular beam research at low, intermediate and high energies, discussing inelastic processes, intermolecular potentials, etc
Amdur, I.↗
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Results for “intermolecular potentials”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Efficiencies in the exchange of translational and vibrational energies in cyclopropane-argon mixtures
Cyclopropane-argon mixtures translational and vibrational energies exchange efficiencies analysis based on intermolecular potential
Taylor, J. E.↗
Electron tunneling as a basis for semiconduction in proteins
Electron tunneling is investigated as a possible mechanism for the conduction of electrical current in solids composed of protein molecules. An intermolecular potential barrier is assumed which takes into account the applied electric field and the possibility of image charge effects. The WKB approximation is used to calculate the net tunneling current density and resulting conductivity. The results suggest that electron tunneling per se is not a suitable mechanism for explaining the observed conductivities in such materials.
Flax, L.↗
Curve crossing for low energy elastic scattering of He (plus) by Ne
The perturbation seen in the experimental differential elastic scattering cross section for the 40 eV He(+) + Ne system was attributed to a single crossing of two intermolecular potential energy curves. A new theoretical treatment of the curve crossing problem, that of Delos and Thorson, is employed to obtain the crossing probabilities and phases associated with the crossing. These are determined by utilizing ab initio potentials involved in the crossing and are further used in a partial wave calculation of the cross section, which is compared with our experiment. The origin of the oscillatory structure observed in the differential cross section is discussed in semiclassical terms by defining the problem in terms of two pseudo-deflection functions. A rainbow effect is shown to be related to a particular feature (a maximum rather than a minimum) of these deflection functions.
Bobbio, S. M.↗
Low-energy elastic differential scattering of He/++/ by He.
Experimental results are developed for the relative elastic differential scattering of He(++) by He for collision energies in the range 4 equal to or less than E equal to or less than 75 eV. In the analysis of the data, semiclassical considerations are utilized, assuming that the dynamics of the scattering is governed solely by the B and E states of He2(++). It is shown that existing ab initio calculations for the intermolecular potentials predict differential cross sections which are not in particularly good agreement with the experimental data.
Lam, S. K.↗
Temperature dependence of vibrational relaxation in the HF, DF, HF-CO2, and DF-CO2 systems
The laser excited fluorescence method has been employed to determine rate constants for V to V, R and V to R, T relaxation HF (nu = 1) and DF(nu = 1) by CO2 over the temperature range from 295 to 670 K. The self-deactivation rates for HF(nu = 1) and DF(nu = 1) by ground state molecules and the rate of V to V, R transfer from HF(nu = 1) and DF(nu = 1) to the CO2 (00/0/1) state exhibit a marked decrease with increasing temperature. The results provide additional evidence for the conversion of the large vibrational energy defects of the present systems into rotational motion of the hydrogen halide under the influence of a sizable attractive intermolecular potential well.
Lucht, R. A.↗
Rarefied gas dynamics; Proceedings of the Eighth International Symposium, Stanford University, Stanford, Calif., July 10-14, 1972
Recent studies in the theory of rarefied gases (kinetic theory, shock structure, molecular forces and interactions, evaporation and condensation, expansions and jets, flow past bodies, gas-solid interactions) are presented along with descriptions of numerous experiments in these areas. Some of the topics covered include: singular limits of solutions of Boltzmann's equations, the Boltzmann and Klimontovich formalisms with reference to turbulent resolution, higher-order kinetic theory for the Lorentz gas, intermolecular potentials from shock structure experiments, cooling of particles in aerosol beams, hypersonic-subsonic transition in spherically symmetric expanding flows, absolute velocity measurements in a rarefied gas flow by an ion time-of-flight technique, the product distribution of gas-solid reactions from absolute rate theory, and relaxation of a gas with internal degrees of freedom. Individual items are announced in this issue.
Karamcheti, K.↗
Evaluation of approximate relations for Delta /Q/ using a numerical solution of the Boltzmann equation
Data obtained from a numerical solution of the Boltzmann equation for shock-wave structure are used to test the accuracy of accepted approximate expressions for the two moments of the collision integral Delta (Q) for general intermolecular potentials in systems with a large translational nonequilibrium. The accuracy of the numerical scheme is established by comparison of the numerical results with exact expressions in the case of Maxwell molecules. They are then used in the case of hard-sphere molecules, which are the furthest-removed inverse power potential from the Maxwell molecule; and the accuracy of the approximate expressions in this domain is gauged. A number of approximate solutions are judged in this manner, and the general advantages of the numerical approach in itself are considered.
Nathenson, M.↗
Reflection of a thick planar shock wave from a coplanar surface
The reflection of a thick shock wave from an adsorbing surface has been studied for argon and neon test gases using the direct simulation Monte Carlo method and laboratory shock-tube experiments. In the simulation, collisions between gas atoms were calculated with a point-center repulsive intermolecular potential, and collisions between gas atoms and the surface were described by a simple two-parameter model which includes the effects of adsorption and thermal accommodation. Experimental data included normal stress and temperature time histories on the surface of a shock-tube and wall. These data and published data of density variations near the end wall were compared with simulation results to assess the influence of adsorption and accommodation on the flowfield and the surface and also to infer optimum values for the surface-interaction model parameters. Good quantitative agreement between simulation and laboratory data was found with this simple surface-interaction model.
Deiwert, G. S.↗
Rotational excitation in H2-H2 collisions - Close-coupling calculations
Rotational excitation in molecule-molecule collisions has been treated for the first time by accurate quantum close-coupling scattering calculations, employing an expansion basis set of two to three rotational levels for each molecule and correctly accounting for exchange of identical particles. Elastic and inelastic cross sections have been computed for collisions of para-para, ortho-ortho, and para-ortho hydrogen molecules assuming an intermolecular potential suggested previously. The accuracy of recent 'effective potential' calculations is demonstrated by comparison with the exact quantum results.
Green, S.↗
Undercooling of materials during solidification in space
A theoretical research program was undertaken on the under cooling and solidification of materials under variable external field conditions. A catalog of theories and models of nucleation of solid phases in the melt is provided, as is a discussion of the relation of undercooling to intermolecular potentials, the dependence of growth rate on undercooling, the influence of undercooling on liquid-solid interface stability and solid structure, the direct effects of external fields on melts, the relation of solid physical properties to structure and the role of nucleants in solidification. Results of the theoretical analysis of several experiments related to the space processing applications program are given, and recommendations for future experiments and further theoretical developments along with procedures for correlation of theory and experiment are specified.
Miller, R. I.↗
Vibrational dependence of pressure induced spectral linewidths and line shifts - Application of the infinite order sudden scattering approximation
The infinite order sudden (IOS) approximation to molecular rotation is applied to simplify the theory of linewidths and shifts in vibration-rotation spectra. This approximation is expected to be most accurate for hard, short-range collisions and is therefore complementary to Anderson theory which is best for weak, glancing collisions. The IOS approximation predicts identical linewidths and shifts for P- and R-branch transitions with the same line number. It also predicts zero line shifts for pure rotational spectra. The dependence of linewidths and shifts on vibrational band is seen to be due mainly to variation in diagonal vibrational matrix elements of the intermolecular potential. Calculations are performed for the 0-0, 0-1, and 0-2 bands of CO perturbed by He, using a theoretical interaction potential with no semiempirical or adjustable parameters; results are in satisfactory accord with experimental data.
Green, S.↗
Investigation of the 1-0 pressure-induced vibrational absorption spectrum of hydrogen at temperatures below ambient
A theoretical fit has been made to laboratory measurements of the 1-0 collisionally induced H2 absorption band over a temperature range of 100-273 K and for densities up to 22 amagats. Both the Birnbaum-Cohen and the MacTaggert-Hunt line shape profiles were used. In addition, an intermolecular potential of either a Lennard-Jones 6-12 or a Morse-spline-van der Waals has been used for each line shape. The best fit resulted in a chi-square of 5%. Line widths have also been derived as a function of temperature. The lifetimes of the states were calculated.
Goorvitch, D.↗
Investigation of the 2-0 pressure-induced vibrational absorption spectrum of hydrogen at temperatures below ambient
A theoretical fit has been made to our laboratory measurements of the 2-0 collisionally induced H2 absorption band for temperatures of 122 and 273.3 K and at a density of 20 amagats. A Lennard-Jones 6-12 intermolecular potential and a Birnbaum-Cohen line profile have been used. The fit resulted in a chi-square of 0.2%. Line widths have also been derived as a function of temperature. The lifetimes of the states have been calculated.
Silvaggio, P. M.↗
Simulation studies for surfaces and materials strength
From intermolecular force studies, it is now known that the overall non-additive contribution to the lattice enegy is positive so that analysis based on only pairwise additivity suggests a shallower intermolecular potential than the true value. Two body contributions alone are also known to be categorically unable to even qualitatively describe some configurations of molecular clusters in the gas phase or the general relaxation and reconstruction of fcc crystal surfaces. In addition, the many-body contribution was shown to play a key role in the stability of certain crystal structures. In these recent analyses, a relatively simple potential energy function (PEF), comprising only a two-body Mie-type potential plus a three-body Axilrod-Teller-type potential, was found to be extremely effective. This same parametric PEF is applied to describe the bulk stability and surface energy for the diamond cubic structure. To test the stability condition, the FCC, BCC, diamond cubic, graphite and beta-tin structures were considered.
Halicioglu, T.↗
Calculation of pressure-broadened linewidths for CO in Ar
Calculations of the pressure-broadening cross sections of CO in Ar have been made within the infinite-order sudden (IOS) and coupled states (CS) quantum scattering approximations. Two intermolecular potentials were used, a pairwise additive atom-atom potential which has been employed previously in semiclassical (modified Anderson theory) studies of this system and one calculated ab initio within an electron gas formalism. Predictions from the two potentials generally agree within about 25 percent and bracket experimental values (except for some recent high temperature data obtained in shock tube experiments). The CS approximation appears to be quite accurate although computationally expensive. The much cheaper IOS approximation is accurate for the J = 0-1 line but does not properly predict the dependence on line number. The quantum results are also compared with earlier semiclassical values.
Green, S.↗
Rotational inelastic cross sections for OCS-Ar, OCS-He, OCS-H2 collisions - A comparison between theory and experiment
The experimental determination of absorption line profiles for OCS nu3 vibrational transitions broadened by collisions with Ar, He, and H3 buffer gases is reported. The experimental method using diode laser spectroscopy in the five micron region is described. The data are compared with theoretical values obtained using intermolecular potentials previously suggested for these systems and infinite order sudden approximation molecular scattering calculations.
Broquier, M.↗
Spectral line shapes. Volume 4 - Proceedings of the Eighth International Conference, College of William and Mary, Williamsburg, VA, June 9-13, 1986
The present conference discusses topics in line broadening and shift phenomena in low-to-moderately dense plasmas, resonances in the continuum, hot and dense laser-produced plasmas, collisional broadening and intermolecular potentials, molecular broadening and collision-induced spectroscopy, collisional redistribution and laser-assisted collision processes, coherent and nonlinear spectroscopy, astrophysical line-shapes, and short-wavelength lasers. Attention is given to the widths and shifts of Be ion lines, the Stark broadening of Xe II and Fe I lines, perturbed and unperturbed series in the line-shapes of autoionizing Rydberg series, the line-broadening of hydrogenic ions in dense plasmas, Doppler-free line-shapes, the Franck-Condon principle, the dynamics of laser-assisted reactive collisions, the gas-kinetic effects of light, collision-induced processes in nonlinear optics, and line-shaping phenomena in cool stars.
Exton, Reginald J.↗