5,924 research outputs found

    Power loss in open cavity diodes and a modified Child Langmuir Law

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    Diodes used in most high power devices are inherently open. It is shown that under such circumstances, there is a loss of electromagnetic radiation leading to a lower critical current as compared to closed diodes. The power loss can be incorporated in the standard Child-Langmuir framework by introducing an effective potential. The modified Child-Langmuir law can be used to predict the maximum power loss for a given plate separation and potential difference as well as the maximum transmitted current for this power loss. The effectiveness of the theory is tested numerically.Comment: revtex4, 11 figure

    Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation

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    We propose to measure nonadiabaticity of molecular quantum dynamics rigorously with the quantum fidelity between the Born-Oppenheimer and fully nonadiabatic dynamics. It is shown that this measure of nonadiabaticity applies in situations where other criteria, such as the energy gap criterion or the extent of population transfer, fail. We further propose to estimate this quantum fidelity efficiently with a generalization of the dephasing representation to multiple surfaces. Two variants of the multiple-surface dephasing representation (MSDR) are introduced, in which the nuclei are propagated either with the fewest-switches surface hopping (FSSH) or with the locally mean field dynamics (LMFD). The LMFD can be interpreted as the Ehrenfest dynamics of an ensemble of nuclear trajectories, and has been used previously in the nonadiabatic semiclassical initial value representation. In addition to propagating an ensemble of classical trajectories, the MSDR requires evaluating nonadiabatic couplings and solving the Schr\"{o}dinger (or more generally, the quantum Liouville-von Neumann) equation for a single discrete degree of freedom. The MSDR can be also used to measure the importance of other terms present in the molecular Hamiltonian, such as diabatic couplings, spin-orbit couplings, or couplings to external fields, and to evaluate the accuracy of quantum dynamics with an approximate nonadiabatic Hamiltonian. The method is tested on three model problems introduced by Tully, on a two-surface model of dissociation of NaI, and a three-surface model including spin-orbit interactions. An example is presented that demonstrates the importance of often-neglected second-order nonadiabatic couplings.Comment: 14 pages, 4 figures, submitted to J. Chem. Phy

    The quality of different types of child care at 10 and 18 months. A comparison between types and factors related to quality.

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    The quality of care offered in four different types of non-parental child care to 307 infants at 10 months old and 331 infants at 18 months old was compared and factors associated with higher quality were identified. Observed quality was lowest in nurseries at each age point, except that at 18 months they offered more learning activities. There were few differences in the observed quality of care by child-minders, grandparents and nannies, although grandparents had somewhat lower safety and health scores and offered children fewer activities. Cost was largely unrelated to quality of care except in child-minding, where higher cost was associated with higher quality. Observed ratios of children to adults had a significant impact on quality of nursery care; the more infants or toddlers each adult had to care for, the lower the quality of the care she gave them. Mothers' overall satisfaction with their child's care was positively associated with its quality for home-based care but not for nursery settings

    Wave Mechanics of a Two Wire Atomic Beamsplitter

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    We consider the problem of an atomic beam propagating quantum mechanically through an atom beam splitter. Casting the problem in an adiabatic representation (in the spirit of the Born-Oppenheimer approximation in molecular physics) sheds light on explicit effects due to non-adiabatic passage of the atoms through the splitter region. We are thus able to probe the fully three dimensional structure of the beam splitter, gathering quantitative information about mode-mixing, splitting ratios,and reflection and transmission probabilities

    State-to-state rotational transitions in H2_2+H2_2 collisions at low temperatures

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    We present quantum mechanical close-coupling calculations of collisions between two hydrogen molecules over a wide range of energies, extending from the ultracold limit to the super-thermal region. The two most recently published potential energy surfaces for the H2_2-H2_2 complex, the so-called DJ (Diep and Johnson, 2000) and BMKP (Boothroyd et al., 2002) surfaces, are quantitatively evaluated and compared through the investigation of rotational transitions in H2_2+H2_2 collisions within rigid rotor approximation. The BMKP surface is expected to be an improvement, approaching chemical accuracy, over all conformations of the potential energy surface compared to previous calculations of H2_2-H2_2 interaction. We found significant differences in rotational excitation/de-excitation cross sections computed on the two surfaces in collisions between two para-H2_2 molecules. The discrepancy persists over a large range of energies from the ultracold regime to thermal energies and occurs for several low-lying initial rotational levels. Good agreement is found with experiment (Mat\'e et al., 2005) for the lowest rotational excitation process, but only with the use of the DJ potential. Rate coefficients computed with the BMKP potential are an order of magnitude smaller.Comment: Accepted by J. Chem. Phy

    Reduced dimensionality spin-orbit dynamics of CH3 + HCl reversible arrow CH4 Cl on ab initio surfaces

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    A reduced dimensionality quantum scattering method is extended to the study of spin-orbit nonadiabatic transitions in the CH3 + HCl reversible arrow CH4 + Cl(P-2(J)) reaction. Three two-dimensional potential energy surfaces are developed by fitting a 29 parameter double-Morse function to CCSD(T)/IB//MP2/cc-pV(T+d)Z-dk ab initio data; interaction between surfaces is described by geometry-dependent spin-orbit coupling functions fit to MCSCF/cc-pV(T+d)Z-dk ab initio data. Spectator modes are treated adiabatically via inclusion of curvilinear projected frequencies. The total scattering wave function is expanded in a vibronic basis set and close-coupled equations are solved via R-matrix propagation. Ground state thermal rate constants for forward and reverse reactions agree well with experiment. Multi-surface reaction probabilities, integral cross sections, and initial-state selected branching ratios all highlight the importance of vibrational energy in mediating nonadiabatic transition. Electronically excited state dynamics are seen to play a small but significant role as consistent with experimental conclusions. (C) 2011 American Institute of Physics. [doi:10.1063/1.3592732

    From angle-action to Cartesian coordinates: A key transformation for molecular dynamics

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    The transformation from angle-action variables to Cartesian coordinates is a crucial step of the (semi) classical description of bimolecular collisions and photo-fragmentations. The basic reason is that dynamical conditions corresponding to experiments are ideally generated in angle-action variables whereas the classical equations of motion are ideally solved in Cartesian coordinates by standard numerical approaches. To our knowledge, the previous transformation is available in the literature only for triatomic systems. The goal of the present work is to derive it for polyatomic ones.Comment: 10 pages, 11 figures, submitted to J. Chem. Phy

    Association of Body Mass Index of HIV-1-Infected Pregnant Women and Infant Weight, Body Mass Index, Length, and Head Circumference: The NISDI Perinatal Study.

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    This study assessed the relationship between the body mass index (BMI) of HIV-1-infected women and their infants' perinatal outcomes. The study population consisted of women enrolled in the NICHD International Site Development Initiative (NISDI) Perinatal Study with data allowing calculation of the BMI adjusted for length of gestation (adjBMI), who delivered singleton infants. Outcome variables included infant growth parameters at birth (weight, BMI, length and head circumference) and gestational age. Of 697 women from Argentina, the Bahamas, Brazil and Mexico who were included in the analysis, the adjBMI was classified as underweight for 109 (15.6%), normal for 418 (60.0%), overweight for 88 (12.6%) and obese for 82 (11.8%). Median infant birth weight, BMI, birth length and head circumference differed significantly according to maternal adjBMI (P</=0.0002). Underweight mothers gave birth to infants with lower weight, lower BMI, shorter length and smaller head circumference, while infants born to normal, overweight and obese mothers were of similar size
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