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  • 1
    Electronic Resource
    Electronic Resource
    Transferability of atomic descriptions in molecules (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 671-684 
    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: In a previous paper we proposed a new electrostatic description of the molecular electronic density in terms of charges, dipoles, quadrupoles, octupoles, etc. In this paper we apply this analysis to some first members of alkanic, ethylenic, acetylenic, alcoholic, aldehyde, amine, and nitrile series. Results show the clear transferability of the atomic descriptions for chemically similar atoms as well as the remarkable sensitivity of the electronic density versus changes in the basis sets, pointed out in our previous work. We discuss the calculation of molecular potentials from these atomic descriptions (and present an example) and some practical applications.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300510
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Calculation of integrals with slater basis from the one-range expansion of the 0s function (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 69-83 
    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 one-range expansion of the 0s-STO - previously reported by us - is employed to derive explicit expressions for the elements of auxiliary matrices - appearing in the calculation of one- and two-electron multicenter integrals with STOS - in the form of infinite series. Then, we are able to perform the formal summation of the series giving both closed expressions for these elements and several relations between them. A computational algorithm based on these formal developments is proposed and its numerical behavior is analyzed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370106
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  • 3
    Electronic Resource
    Electronic Resource
    Calculation of two-center exchange integrals with STOs using Möubius transformations (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 11-19 
    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 Möbius transformations recently proposed for integrating functions with a sharp peak close to a single boundary of integration (H.H.H. Homeier and E.O. Steinborn, J. Comput. Phys. 87, 61, 1990) are used to extend Ruedenberg's algorithm for two-center exchange integrals to cases with very diffuse STOs. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490103
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  • 4
    Electronic Resource
    Electronic Resource
    Ab initio study of the effect of CH ··· O hydrogen bonding on the exo/endo stereoselectivity of Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 493-499 
    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: Ab initio calculations at the MP2/6-31G*//HF/3-21G* level have been carried out to study Diels-Alder reactions of 2-substituted-1,3-dienes with sulfur dioxide. The CH ··· O electrostatic interaction detected in some of the transition structures located could be decisive in the control of the exo/endo stereoselectivity of this type of reaction. © 1996 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 5
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    Magnetic Flux Circulation During Dawn-Dusk Oriented Interplanetary Magnetic Field (2010)
    In:  CASI
    Details
    Publication Date: 2019-07-19
    Description: Magnetic flux circulation is a primary mode of energy transfer from the solar wind into the ionosphere and inner magnetosphere. For southward interplanetary magnetic field (IMF), magnetic flux circulation is described by the Dungey cycle (dayside merging, night side reconnection, and magnetospheric convection), and both the ionosphere and inner magnetosphere receive energy. For dawn-dusk oriented IMF, magnetic flux circulation is not well understood, and the inner magnetosphere does not receive energy. Several models have been suggested for possible reconnection patterns; the general pattern is: dayside merging; reconnection on the dayside or along the dawn/dusk regions; and, return flow on dayside only. These models are consistent with the lack of energy in the inner magnetosphere. We will present evidence that the Dungey cycle does not explain the energy transfer during dawn-dusk oriented IMF. We will also present evidence of how magnetic flux does circulate during dawn-dusk oriented IMF, specifically how the magnetic flux reconnects and circulates back.
    Keywords: Geophysics
    Type: Poser presentation at the American Geophysical Union Fall Meeting 2010; Dec 16, 2010; San Francisco, CA; United States
    Format: application/pdf
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  • 6
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    Geospace Magnetospheric Dynamics Mission (1998)
    In:  Other Sources
    Details
    Publication Date: 2019-07-10
    Description: The Geospace Magnetospheric Dynamics (GMD) mission is designed to provide very closely spaced, multipoint measurements in the thin current sheets of the magnetosphere to determine the relation between small scale processes and the global dynamics of the magnetosphere. Its trajectory is specifically designed to optimize the time spent in the current layers and to minimize radiation damage to the spacecraft. Observations are concentrated in the region 8 to 40 R(sub E) The mission consists of three phases. After a launch into geostationary transfer orbit the orbits are circularized to probe the region between geostationary orbit and the magnetopause; next the orbit is elongated keeping perigee at the magnetopause while keeping the line of apsides down the tail. Finally, once apogee reaches 40 R(sub E) the inclination is changed so that the orbit will match the profile of the noon-midnight meridian of the magnetosphere. This mission consists of 4 solar electrically propelled vehicles, each with a single NSTAR thruster utilizing 100 kg of Xe to tour the magnetosphere in the course of a 4.4 year mission, the same thrusters that have been successfully tested on the Deep Space-1 mission.
    Keywords: Geophysics
    Type: Science Closure and Enabling Technologies for Constellation Class Missions; 58-62
    Format: text
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    NASA TECHNICAL REPORTS
  • 7
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    Energization of Ions in near-Earth current sheet disruptions (1995)
    In:  CASI
    Details
    Publication Date: 2019-08-16
    Description: In this study we examine observations made by AMPTE/CCE of energetic ion bursts during seven substorm periods when the satellite was located near the neutral sheet, and CCE observed the disruption cross-tail current in situ. We compare ion observations to analytic calculations of particle acceleration. We find that the acceleration region size, which we assume to be essentially the current disruption region, to be on the order of 1 R(sub E). Events exhibiting weak acceleration had either relatively small acceleration regions (apparently associated with pseudobreakup activity on the ground) or relatively small changes in the local magnetic field (suggesting that the magnitude of the local current disruption region was limited). These results add additional support for the view that the particle bursts observed during turbulent current sheet disruptions are due to inductive acceleration of ions.
    Keywords: Geophysics
    Type: NASA/CR-95-207163 , NAS 1.26:207163 , Paper-94GL03384 , Geophysical Research Letters (ISSN 0094-8534); 22; 5; 627-630
    Format: application/pdf
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