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  • Computational Chemistry and Molecular Modeling  (6)
  • Solar Physics  (4)
  • 1995-1999  (10)
  • 1
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    Dynamic properties of helium ions in the solar wind (1995)
    In:  Other Sources
    Details
    Publication Date: 2011-08-24
    Description: We characterize the dynamic properties of He ions of the solar wind. Because of the non-negligible abundance and the significant fraction of momentum flux inherent in helium ions, this species has an influence on the state of turbulence. Especially, we analyze the helium dynamic properties of different solar wind types. After a discussion of the influence of measurement errors on the statistical analysis of He bulk velocities, we investigate the structure function dependency on the solar wind state. We find a self-similar sealing in the range of minutes to days with characteristic structure function slopes deviating from the canonical Kolmogorov values. For comparison with previous studies, we also analyze H structure functions of the same time periods and discuss differences of coinciding He and H structure functions in the framework of the concept of intermittency.
    Keywords: Solar Physics
    Type: International Solar Wind 8 Conference; 73; NASA-CR-199940
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    NASA TECHNICAL REPORTS
  • 2
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    Test particle study of minor ions in solar wind turbulence (1995)
    In:  Other Sources
    Details
    Publication Date: 2019-07-17
    Description: We perform a parameter study of the temporal evolution of a test particle distribution function in MHD turbulence. The turbulent fields are calculated using a pseudo-spectral method and periodic boundary conditions on a regular grid of 180(exp 3) points, appropriate for incompressible, homogeneous and isotropic turbulence. Initially, the kinetic and the magnetic energy are equal on the average. Both, deterministic and random initial conditions are used, in the former case with zeros of the magnetic field located at grid points, in the latter case located by interpolation between grid points. The evolution of the minor ion distribution function is studied in detail as these turbulent fields evolve, developing strong current and vorticity sheets. Using the full collisionless equation of motion for the test particles, the efficiency of nonlinear interactions can be studied. The results are compared to theoretical predictions and are then discussed in connection with the observations of the dynamical properties of solar wind minor ions derived from in situ observations.
    Keywords: Solar Physics
    Type: ; 82
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    NASA TECHNICAL REPORTS
  • 3
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    Some features of the small-scale solar wind fluctuations (1995)
    In:  Other Sources
    Details
    Publication Date: 2019-07-17
    Description: We have investigated small-scale variations of the solar wind ion flux measured with Faraday cups onboard the Prognoz-8 satellite. These measurements have a high time resolution of 1.24 seconds for intervals with a duration of several hours and as high as 0.02 seconds for some periods of about 1 hour duration. The main goal of this work is the determination of the quantitative features of fast ion flux fluctuations using mainly spectral analysis but also other methods. We also identify their association with interplanetary plasma parameters. Particularly, it is shown that the slope of the power spectra in the frequency range from 1E-4 to 6E-2 Hz is close to the classical Kolmogorov (-5/3) law. We also discuss some intervals with a very high level of the relative amplitude of flux fluctuations (10-20 percent) which were observed near the Earth's bow shock in the foreshock region. The use of the wavelet method for the long time series allows us to study the temporal evolution of power spectra.
    Keywords: Solar Physics
    Type: ; 82
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    NASA TECHNICAL REPORTS
  • 4
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    Elemental composition in the slow solar wind measured with the MASS instrument on WIND (1995)
    In:  Other Sources
    Details
    Publication Date: 2019-07-17
    Description: The MASS instrument on WIND contains the first isochronous time-offlight spectrometer to be flown in the solar wind. The first spectra obtained with this instrument has demonstrated its capability to measure the abundances of several high-and low-FIP elements in the solar wind. The derivation of these abundances requires a careful calibration of the charge exchange efficiencies of the relevant ions in carbon foils. These efficiencies and the corresponding instrument functions have been determined in extensive calibration campaigns at different institutions. We present first and preliminary results obtained in slow solar wind streams and we compare these results with those obtained from previous investigations of solar wind abundances and of coronal abundances as derived from Solar Energetic Particles. Recent models of the FIP related fractionation effect predict a depletion of a factor of typically 4 to 5 for high-FIP elements (He, N, O, Ne, Ar, etc.) relative to low-FIP elements (Mg, Fe, Si, etc.). We also compare our results with the detailed predictions of the different models and we discuss the resulting evidence to validate or to invalidate different physical scenarios explaining the feeding and the acceleration of slow stream solar wind.
    Keywords: Solar Physics
    Type: ; 35
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  • 5
    Electronic Resource
    Electronic Resource
    Utopia dielectrica (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 523-531 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The dielectric constant of a material is a macroscopic property that measures the reduction of the electrostatic forces between charged plates separated by the material, compared to a vacuum as intermediate material. It is next encountered as a scaling parameter in Coulomb's law for interacting charges, not only in the force, but also in the energy. In deriving the theory for dielectrics, the macroscopic nature is essential: Only then is the basic assumption that the dielectric material is homogeneous and isotropic a valid one. The appearance of the dielectric constant as a simple scaling factor in Coulomb's law has tempted many computational chemists to forget about the macroscopic nature of the dielectric and to apply the screened Coulomb's law between charges, supposedly in a low-dielectric medium such as proteins, in microscopic force fields. Optimization of force fields even led to distance-dependent “dielectric constants.” Another use of the dielectric constant appears in the dielectric continuum reaction field approaches for the computations of solvation energies and solvent effects. The solute is embedded in a cavity surrounded by the dielectric. Specific interactions between solvent molecules and solute are thus neglected. The cavity size and dielectric constants of interior and exterior are optimized for the model. The aim of this article is to show, by means of calculations on interacting point charges embedded in cavities surrounded by dielectrics and microscopic models of “low-dielectric” materials by explicit polarizabilities, that as far as the dielectric “constant” is concerned anything can happen, depending on the nature of the charges, the distance to the cavity boundary, the spatial arrangement of charges, and polarizabilities. Thus, a warning is issued to injudicious use of dielectric models in microscopic calculations. © 1995 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560855
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  • 6
    Electronic Resource
    Electronic Resource
    Implementation of reaction field methods in quantum chemistry computer codes (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 1445-1446 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540161113
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  • 7
    Electronic Resource
    Electronic Resource
    Implementation of reaction field methods in quantum chemistry computer codes (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 37-55 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The embedding of a quantum mechanically described subsystem by classical representations of its surroundings is reviewed. The choices for a distributed monopole representation and a distributed (group) polarizability representation, as well as the continuum approach to model bulk effects, are discussed. Focus is on the practical implementation of the classical description in quantum chemistry codes (in particular, HONDO8.1). Expressions are given for the self-consistent coupling between the classical partitions (dipole polarizabilities and boundary surface dipoles and charges) and for the coupling between classical and quantum partitions. The latter is mediated through expanded, rather than exact, potentials and fields. In this way, the computation of only a limited number of formal interactions between unit charge distributions located at the expansion centers suffices to evaluate the reaction field contributions. The electronic part of the coupling can be included in the Hamiltonian via the Fock matrix. The field operators, as well as the one- and two-electron matrix elements over the basis functions, are simple. The expressions for these are given explicitly.Nonequilibrium potentials and Monte Carlo sampling over classical degrees of freedom have been added to better mimic experimental conditions. © 1995 by John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540160105
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  • 8
    Electronic Resource
    Electronic Resource
    Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996), S. 185-192 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simplified LCAO-DFT-LDA scheme for calculations of structure and electronic structure of large molecules, clusters, and solids is presented. Forces on the atoms are calculated in a semiempirical way considering the electronic states. The small computational effort of this treatment allows one to perform molecular dynamics (MD) simulations of molecules and clusters up to a few hundred atoms as well as corresponding simulations of condensed systems within the Born-Oppenheimer approximation. The accuracy of the method is illustrated by the results of calculations for a series of small molecules and clusters. © 1996 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
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  • 9
    Electronic Resource
    Electronic Resource
    Direct reaction field force field: A consistent way to connect and combine quantum-chemical and classical descriptions of molecules (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1111-1132 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The direct reaction field (DRF) force field gives a classical description of intermolecular interactions based on ab initio quantum-chemical descriptions of matter. The parameters of the DRF force field model molecular electrostatic and response properties, which are represented by distributed charges and dipole polarizabilities. The advantage of the DRF force field is that it can be combined transparently with quantum-chemical descriptions of a part of a large system, such as a molecule in solution or an active site in a protein. In this study, the theoretical basis for the derivation of the parameters is reviewed, paying special attention to the four interaction components: electrostatic, induction, dispersion, and repulsion. The ability of the force field to provide reliable intermolecular interactions is assessed, both in its mixed quantum-chemical-classical and fully classical usage. Specifically, the description of the water dimer and the solvation of water in water is scrutinized and seen to perform well. The force field is also applied to systems of a very different nature, viz. the benzene dimer and substituted-benzene dimers, as well as the acetonitrile and tetrachloromethane dimers. Finally, the solvation of a number of polar solutes in water is investigated. It is found that as far as the interaction energy is concerned, the DRF force field provides a reliable embedding scheme for molecular environments. The calculation of thermodynamic properties, such as solvation energy, requires better sampling of phase space than applied here. © 1996 John Wiley & Sons, Inc.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    Solvatochromism of the π* ← n transition of acetone by combined quantum mechanical - classical mechanical calculations (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 1067-1076 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The solvent shift of the π* ← n transition of acetone in water, acetonitrile, and tetrachloromethane was calculated in a combined quantum mechanical - classical mechanical approach, using both dielectric continuum and explicit, polarizable molecular solvent models. The explicit modeling of solvent polarizability allows for a separate analysis of electrostatic, induction, and dispersion contributions to the shifts. The calculations confirm the qualitative theories about the mechanisms behind the blue shift in polar solvents and the red shift in nonpolar solvents, the solvation of the ground state due to electrostatic interactions being preferential in the former, and favorable dispersion interaction with the excited state, in the latter case. Good quantitative agreement for the solvent shift between experiment (+1,700, +400, and -350 cm-1 in water, acetonitrile, and tetrachloromethane, respectively) and the explicit solvent model (+1,821, +922, and -381 cm-1) was reached through a modest Monte Carlo sampling of the solvent degrees of freedom. A consistent treatment of the solvent could only be realized in the molecular solvent model. The dielectric-only model needs reparameterization for each solvent. © 1996 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
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