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Resonance energy calculation and transmission coefficient estimate for quantum mechanical model of reactive scattering of three atoms in line
The photodissociation dynamics of HBr adsorbed on a LiF(001) surface is studied using time-independent quantum mechanics. The photodissociation lineshape and the Br(P(sub 1/2)-2)/Br(P(sub 3/2)-2) yield ratio are computed and compared with the corresponding quantities for gas phase photodissociation. The angular distribution of the hydrogen photofragments following excitation of adsorbed HBr is computed and found to agree qualitatively with experimental data. The effect of polarization of the photon is illustrated and discussed. The field polarization is found to affect significantly the magnitude of the photodissociation signal but not the angular dependence of the photofragment distribution, in agreement with experiment and in accord with expectations for a strongly aligned adsorbed phase.
The photodissociation dynamics of HBr adsorbed on an LiF(001) surface is studied using time-independent quantum mechanics. The photodissociation line shape and the Br(2P(1/2))/Br(2P(3/2)) yield ratio are computed and compared with the corresponding quantities for gas phase photodissociation. The angular distribution of the hydrogen photofragments following excitation of adsorbed HBr is computed and found to agree qualitatively with experimental data. The effect of polarization of the photon is illustrated and discussed. We find the field polarization to affect significantly the magnitude of the photodissociation signal but not the angular dependence of the photofragment distribution, in agreement with experiment and in accord with expectations for a strongly aligned adsorbed phase.
The objective of this project was to develop theory, approximations, and computer code to model quasi 1D structures such as nanotubes, DNA, and MOSFETs: (1) Nanotubes: Influence of defects on ballistic transport, electro-mechanical properties, and metal-nanotube coupling; (2) DNA: Model electron transfer (biochemistry) and transport experiments, and sequence dependence of conductance; and (3) MOSFETs: 2D doping profiles, polysilicon depletion, source to drain and gate tunneling, understand ballistic limit.
Quantitative simulations of carrier transport in physical systems that are of the size of a few nanometers require the use of quantum mechanical models at a very fundamental level.
The implications of a traditional assumption of exospheric physics, that collisions of hydrogen atoms and protons preferentially result in charge exchange with negligible momentum transfer are examined. Initially adopted as a necessary convenience to accommodate limited computer resources in exosphere model calculations, this approximation results in a direct transformation of the proton velocity distribution into a hot component of neutral hydrogen. With expanding computational facilities, the need for the approximation has passed. As the first step toward its replacement with a realistic, quantum mechanical model of the H - H(+) collision process, differential and cumulative cross sections were calculated for quantum elastic scattering of indistinguishable nuclei for a fine grid of encounter energies and scattering angles. These data are used to study the nature of ionosphere-exosphere coupling through H - H(+) collisions, and to demonstrate that the distribution of velocities of scattered H produced in the traditional exospheric charge exchange approximation, as well as that arising from an alternative, fluid dynamic approach, leads to unacceptable abundances of coronal atoms in long-term, highly elliptic trajectories.
The dust charging by electron impact is an important dust charging processes in astrophysical and planetary environments. Incident low energy electrons are reflected or stick to the grains charging the dust grains negatively. At sufficiently high energies electrons penetrate the grains, leading to excitation and emission of electrons referred to as secondary electron emission (SEE). Available classical theoretical models for calculations of SEE yields are generally applicable for neutral, planar, or bulk surfaces. These models, however, are not valid for calculations of the electron impact charging properties of electrostatically charged micron/submicron-size dust grains in astrophysical environments. Rigorous quantum mechanical models are not yet available, and the SEE yields have to be determined experimentally for development of more accurate models for charging of individual dust grains. At the present time, very limited experimental data are available for charging of individual micron-size dust grains, particularly for low energy electron impact. The experimental results on individual, positively charged, micron-size lunar dust grains levitated carried out by us in a unique facility at NASA-MSFC, based on an electrodynamic balance, indicate that the SEE by electron impact is a complex process. The electron impact may lead to charging or discharging of dust grains depending upon the grain size, surface potential, electron energy, electron flux, grain composition, and configuration (Abbas et al, 2010, 2012). In this paper, we discuss SEE charging properties of individual micron-size silica microspheres that are believed to be analogs of a class of interstellar dust grains. The measurements indicate charging of the 0.2m silica particles when exposed to 25 eV electron beams and discharging when exposed to higher energy electron beams. Relatively large size silica particles (5.2-6.82m) generally discharge to lower equilibrium potentials at both electron energies. These measurements conducted on silica microspheres are qualitatively similar in nature to our previous SEE measurements on lunar Apollo missions dust samples.
Methanol (CH3OH) radiates efficiently at infrared wavelengths, dominating the C-H stretching region in comets, yet inadequate quantum-mechanical models have imposed limits on the practical use of its emission spectra. Accordingly, we constructed a new line-by-line model for the 3 fundamental band of methanol at 2844 / cm (3.52 micron) and applied it to interpret cometary fluorescence spectra. The new model permits accurate synthesis of line-by-line spectra for a wide range of rotational temperatures, ranging from 10 K to more than 400 K.We validated the model by comparing simulations of CH3OH fluorescent emission with measured spectra of three comets (C/2001 A2 LINEAR, C/2004 Q2 Machholz and 8P/Tuttle) acquired with high-resolution infrared spectrometers at high-altitude sites. The new model accurately describes the complex emission spectrum of the nu3 band, providing distinct rotational temperatures and production rates at greatly improved confidence levels compared with results derived from earlier fluorescence models. The new model reconciles production rates measured at infrared and radio wavelengths in C/2001 A2 (LINEAR). Methanol can now be quantified with unprecedented precision and accuracy in astrophysical sources through high-dispersion spectroscopy at infrared wavelengths
Ethane and other hydrocarbon gases have strong rovibrational transitions in the 3.3 micron spectral region owing to C-H, CH2, and CH3 vibrational modes, making this spectral region prime for searching possible biomarker gases in extraterrestrial atmospheres (e.g., Mars, exoplanets) and organic molecules in comets. However, removing ethane spectral signatures from high-resolution terrestrial transmittance spectra has been imperfect because existing quantum mechanical models have been unable to reproduce the observed spectra with sufficient accuracy. To redress this problem, we constructed a line-by-line model for the n7 band of ethane (C2H6) and applied it to compute telluric transmittances and cometary fluorescence efficiencies. Our model considers accurate spectral parameters, vibration-rotation interactions, and a functional characterization of the torsional hot band. We integrated the new band model into an advanced radiative transfer code for synthesizing the terrestrial atmosphere (LBLRTM), achieving excellent agreement with transmittance data recorded against Mars using three different instruments located in the Northern and Southern hemispheres. The retrieved ethane abundances demonstrate the strong hemispheric asymmetry noted in prior surveys of volatile hydrocarbons. We also retrieved sensitive limits for the abundance of ethane on Mars. The most critical validation of the model was obtained by comparing simulations of C2H6 fluorescent emission with spectra of three hydrocarbon-rich comets: C/2004 Q2 (Machholz), 8P/Tuttle, and C/2007 W1 (Boattini). The new model accurately describes the complex emission morphology of the nu7 band at low rotational temperatures and greatly increases the confidence of the retrieved production rates (and rotational temperatures) with respect to previously available fluorescence models.
Results are reported from an experimental study investigating triply ionized holmium in 10 garnets using the point-change model to predict theoretical energy levels and temperature-dependent branching ratios for the 5I7 to 5I8 manifolds for temperatures between 50 and 400 K. Plots were made for the largest lines at 300 K. YScAG was plotted twice, once for each set of X-ray data available. Energy levels are predicted based on theoretical crystal-field parameters, and good agreement to experiment is found. It is suggested that the present set of theoretical crystal-field parameters provides good estimates of the energy levels for the other hosts on which there are no experimental optical data. X-ray and index-of-refraction data are used to evaluate the performance of 10 lasers via a quantum mechanical model to predict the position of the energy levels and the temperature-dependent branching rations of the 5I7 to 5I8 levels of holmium. The fractional population inversion required for threshold is also evaluated.
Ho:Tm:LuAG has been grown, examined spectroscopically, and lased at 2.1 microns. Ho:Tm:LuAG was selected for this experimental investigation when quantum-mechanical modeling predicted that it would be a good laser material for Ho laser operation on one of the 5I7 to 5I8 transitions. Lasing was achieved at 2.100 microns, one of the three wavelengths predicted to be most probable for laser action.
The primary cosmic rays are dispersed over a large range of linear energy transfer (LET) values and their distribution over LET is a determinant of biological response. This LET distribution is modified by radiation shielding thickness and shield material composition. The current uncertainties in nuclear cross sections will not allow the composition of the shield material to be distinguished in order to minimize biological risk. An overview of the development of quantum mechanical models of heavy ion reactions will be given and computational results compared with experiments. A second approach is the development of phenomenological models from semi-classical considerations. These models provide the current data base in high charge and energy (HZE) shielding studies. They will be compared with available experimental data. The background material for this lecture will be available as a review document of over 30 years of research at Langley but will include new results obtained over the last year.
Material selected on basis of quantum-mechanical modeling of lasing properties. Ho:Tm:Lu(3)Al(5)O(12) features relatively low thermal occupation of lower laser level because this level higher than corresponding levels of most other available laser materials. In addition, it has reasonably large effective cross section for stimulated emission because of contribution of several transitions around central strong transition. Yet another desirable property is its calculated rate of upconversion is lower than those of other laser materials. Inasmuch as upconversion detracts from efficiency of laser, this lower rate of upconversion is highly desirable.
NASA is developing active remote sensors to monitor the health of Planet Earth and for exploration of other planets. Development and deployment of these remote sensors can have a huge economic impact. Lasers for these active remote sensors span the spectral range from the ultraviolet to the mid infrared spectral regions. Development activities range from quantum mechanical modeling and prediction of new laser materials to the design, development, and demonstration be deployed in the field.
The manipulation of noise and uncertainty in squeezed states is governed by the wave nature of the quantum mechanical particles in these states. This paper uses a deterministic model of quantum mechanics in which real guiding waves control the flow of localized particles. This model will be used to examine the phase space flow of particles in typical squeezed states.
Quantum mechanical optical model methods for calculating isotope production cross sections from the spallation of heavy nuclei by high-energy protons are developed from a modified abrasion-ablation collision formalism. The abrasion step is treated quantum-mechanically as a knockout process which leaves the residual prefragment nucleus in an excited state. In ablation the prefragment deexcites to produce the final fragment. The excitation energies of the prefragments are estimated from a combination of liquid drop and frictional-spectator interaction considerations. Estimates of elemental and isotopic production cross sections are in good agreement with recently published cross section measurements.
Two different abrasion formalisms, one based on an energy-independent geometric model and the other based on a quantum-mechanical optical model, are shown to yield comparable fragmentation cross section predictions when used as input to an abrasion-ablation frictional-spectator interaction fragmentation calculation which includes electromagnetic dissociation contributions. The results suggest that any dependence upon the incident ion's kinetic energy above 200 MeV/nucleon is weak. It is also noted that the larger surface diffusiveness of the optical model densities only affects nuclear cross sections for near-projectile-mass fragments, while for heavier nuclei, the sizable cross-section contributions from electromagnetic dissociation negate these differences.
Quantum-mechanical optical model methods for calculating cross sections for the fragmentation of galactic cosmic ray nuclei by hydrogen targets are presented. The fragmentation cross sections are calculated with an abrasion-ablation collision formalism. Elemental and isotopic cross sections are estimated and compared with measured values for neon, sulfur, and calcium ions at incident energies between 400A MeV and 910A MeV. Good agreement between theory and experiment is obtained.