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  • ATOMIC AND MOLECULAR PHYSICS  (4)
  • Atomic, Molecular and Optical Physics  (4)
  • SPACECRAFT DESIGN, TESTING AND PERFORMANCE  (3)
  • 1
    Electronic Resource
    Electronic Resource
    Applicability of nondegenerate many-body perturbation theory to quasi-degenerate electronic states. II. A two-state model (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 525-534 
    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 reply to Kaldor's [Int. J. Quantum Chem. XX, XXX (1985)] criticism of our study of simple four-electron models, in which the degree of quasi-degeneracy can be continuously varied, by the finite-order nondegenerate many-body perturbation theory, we examine in more detail a simple two-state model that the used to substantiate his claim that “the low order sum of the perturbation series is not very meaningful” in view of its divergence. It is shown that in contrast to Kaldor's claim, the partitioning used increases the radius of convergence of the considered perturbation series and is in principle capable to make it convergent. It is also shown that the convergence of the series is not very essential and that even divergent series can provide useful estimate of the exact result, particularly when the resummation techniques, such as Padè approximants or continued fractions, are employed. Finally, the shortcomings of the existing multi-reference perturbation approaches, which Kaldor advocates, are pointed out.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280409
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The application of simulated annealing to problems of molecular mechanics (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 611-617 
    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 results of applying the simulated annealing method to find the lowest energy structure of the decane molecule are analyzed. The algorithm is found to be both efficient and economical. Some preliminary results are presented for a molecule of biochemical interest, Met-enkephalin.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340865
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  • 3
    Electronic Resource
    Electronic Resource
    Applicability of non-degenerate many-body perturbation theory to quasidegenerate electronic states: A model studyThis work was supported in part by S.E.R.C. research grant GR/B/4738.6 and by N.S.E.R.C. research grant A5806. (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1781-1802 
    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 nondegenerate finite-order many-body perturbation theory is applied to simple model systems in which the degree of quasidegeneracy can be continuously varied over a wide range. Three ab initio minimum basis set models involving four hydrogen atoms in various spatial arrangements are considered. The results are compared with the exact full configuration-interaction approach, double-excitation configuration-interaction and the coupled-pair many-electron theory.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230508
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  • 4
    Electronic Resource
    Electronic Resource
    Distributed basis sets of s-type Gaussian functions for molecular electronic structure calculations: Applications of the Gaussian cell model to one-electron polycentric linear molecular systems (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 47-57 
    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 particular formulation of the distributed Gaussian basis-set approach, the extended Gaussian cell model, is applied to the simplest polycentric molecule, the linear H32+ ion. Calculations of the total energy using two extensions of the original Gaussian cell model are described and results are reported for the ground state and the first excited state. A comparison with recently reported finite element calculations is made for a number of nuclear geometries. © 1996 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 5
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    Theoretical study of isocyanoacetylene and the isocyanoethynyl radical (1978)
    In:  Other Sources
    Details
    Publication Date: 2011-08-17
    Description: Quantum mechanical calculations, using the matrix Hartree-Fock model, have been performed to obtain estimates of the rotation constants of the isocyanoacetylene molecule and the isocyanoethynyl radical which may be detectable in space. A rotation constant of 5076 MHz is calculated for HC2NC, while for the radical C2NC the value 5458 MHz is obtained.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Astrophysical Journal; vol. 220
    Format: text
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  • 6
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    Space station integrated propulsion and fluid systems study. Space station program fluid management systems databook (1988)
    In:  CASI
    Details
    Publication Date: 2019-06-28
    Description: Commonality and integration of propulsion and fluid systems associated with the Space Station elements are being evaluated. The Space Station elements consist of the core station, which includes habitation and laboratory modules, nodes, airlocks, and trusswork; and associated vehicles, platforms, experiments, and payloads. The program is being performed as two discrete tasks. Task 1 investigated the components of the Space Station architecture to determine the feasibility and practicality of commonality and integration among the various propulsion elements. This task was completed. Task 2 is examining integration and commonality among fluid systems which were identified by the Phase B Space Station contractors as being part of the initial operating capability (IOC) and growth Space Station architectures. Requirements and descriptions for reference fluid systems were compiled from Space Station documentation and other sources. The fluid systems being examined are: an experiment gas supply system, an oxygen/hydrogen supply system, an integrated water system, the integrated nitrogen system, and the integrated waste fluids system. Definitions and descriptions of alternate systems were developed, along with analyses and discussions of their benefits and detriments. This databook includes fluid systems descriptions, requirements, schematic diagrams, component lists, and discussions of the fluid systems. In addition, cost comparison are used in some cases to determine the optimum system for a specific task.
    Keywords: SPACECRAFT DESIGN, TESTING AND PERFORMANCE
    Type: NASA-CR-183583 , NAS 1.26:183583 , MCR-88-557
    Format: application/pdf
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  • 7
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    Space station integrated propulsion and fluid systems study (1987)
    In:  CASI
    Details
    Publication Date: 2019-06-28
    Description: This Databook addresses the integration of fluid systems of the Space Station program. It includes a catalog of components required for the Space Station elements fluid systems and information on potential hardware commonality. The components catalog is in four parts. The first part lists the components defined for all the fluid systems identified in EP 2.1, Space Station Program Fluid Systems Configuration Databook. The components are cross-referenced in three sections. Section 2.1 lists the components by the fluid system in which they are used. Section 2.2 lists the components by type. Section 2.3 lists by the type of fluid media handled by the component. The next part of the catalog provides a description of the individual component. This section (2.4) is made up of data retrieved from Martin Marietta Denver Aerospace component data base. The third part is an assessment of propulsion hardware technology requirements. Section 2.5 lists components identified during the study as requiring development prior to flight qualification. Finally, Section 2.6 presents the results of the evaluation of commonality between components. The specific requirements of each component have been reviewed and duplication eliminated.
    Keywords: SPACECRAFT DESIGN, TESTING AND PERFORMANCE
    Type: NASA-CR-179393 , NAS 1.26:179393 , MCR-87-580
    Format: application/pdf
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  • 8
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    Theoretical studies of the HeCN/+/ and NeCN/+/ molecular ions (1980)
    In:  Other Sources
    Details
    Publication Date: 2019-06-27
    Description: Self-consistent field calculations are presented for HeCN(+) using several basis sets; calculations for HeH(+) with the same basis sets are given for comparison. These predict that HeCN(+) is stable with a He-CN(+) dissociation energy between 1.5 and 2.0 eV. The binding is found to be mainly electrostatic in nature. Rotation and hyperfine spectral constants are predicted. Similar calculations indicate that the isocyanide HeCN(+) is not stable. Preliminary calculations on NeCN(+) indicate that it is as stable as HeCN(+). The possibility of observing noble gas molecular ions in laboratory experiments and in interstellar space is discussed.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics; 73; July 1
    Format: text
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  • 9
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    Space station integrated propulsion and fluid systems study (1988)
    In:  CASI
    Details
    Publication Date: 2019-06-28
    Description: The program study was performed in two tasks: Task 1 addressed propulsion systems and Task 2 addressed all fluid systems associated with the Space Station elements, which also included propulsion and pressurant systems. Program results indicated a substantial reduction in life cycle costs through integrating the oxygen/hydrogen propulsion system with the environmental control and life support system, and through supplying nitrogen in a cryogenic gaseous supercritical or subcritical liquid state. A water sensitivity analysis showed that increasing the food water content would substantially increase the amount of water available for propulsion use and in all cases, the implementation of the BOSCH CO2 reduction process would reduce overall life cycle costs to the station and minimize risk. An investigation of fluid systems and associated requirements revealed a delicate balance between the individual propulsion and fluid systems across work packages and a strong interdependence between all other fluid systems.
    Keywords: SPACECRAFT DESIGN, TESTING AND PERFORMANCE
    Type: NASA-CR-183509 , NAS 1.26:183509 , MCR-88-539
    Format: application/pdf
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  • 10
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    Diagrammatic perturbation theory - N2 X1 Sigma/plus/g (1977)
    In:  Other Sources
    Details
    Publication Date: 2019-06-27
    Description: The diagrammatic many-body perturbation theory is used to calculate the correlation energy of the nitrogen molecule in its electronic ground state. Using the algebraic approximation, the energy is evaluated through third order, including all many-body effects. (2/1) Pade approximants and variational upper bounds are constructed. For one of the perturbation expansions considered, the (2/1) Pade approximant leads to the recovery of 79.5 percent of the empirical correlation energy, while the variational upper bound recovers 72.0 percent. Three-body effects are examined in some detail. The relationships with previous work on N2 are discussed.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics; 67; Aug. 15
    Format: text
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