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  • Biochemistry  (1)
  • High-spin potentials  (1)
  • Key words: Transport properties – Cross sections – Collision integrals – Scaling relations – Scattering  (1)
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  • 1
    Digitale Medien
    Digitale Medien
    Theoretical study of the6Σ+,6Π, and4Σ+ van der Waals states of NO (1990)
    Springer
    Theoretical chemistry accounts 77 (1990), S. 323-331 
    Details
    ISSN: 1432-2234
    Schlagwort(e): NO ; van der Waals states ; Equivalence restrictions ; High-spin potentials
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary Potential energy curves for the weakly bound6Σ+,6Π, and4Σ+ states of NO are presented at various levels of correlation treatment. The binding energies for the van der Waals minima vary from about 30 cm−1 for the6Σ+ state to about 20 cm−1 for the4Σ+ and6Π states. We investigate the importance of constraining the wave function to dissociate to a spherically symmetric O atom where the oxygen 2p orbitals are equivalent. For high levels of correlation treatment, we find that these restrictions have little effect on the potential, while greatly increasing the length of the CI expansion.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01120132
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  • 2
    Digitale Medien
    Digitale Medien
    Transport properties of boron and aluminum (2000)
    Springer
    Theoretical chemistry accounts 103 (2000), S. 518-523 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Key words: Transport properties – Cross sections – Collision integrals – Scaling relations – Scattering
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract. Transport cross sections and collision integrals are tabulated for a wide range of energies and temperatures for the interactions B–B and Al–Al. For aluminum, a semiclassical approximation was used to determine the scattering phase shifts from which the transport cross sections were calculated. For boron, the smaller reduced mass and the deep potential wells required the phase shifts at lower energies to be determined from a numerical solution of the time-independent Schroedinger equation; the semiclassical approximation was used at higher energies where the two methods agree. The variations of the collision integrals for viscosity and diffusion are presented graphically as a function of temperature. The results are applied to estimate the transport properties of gallium.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s002149900085
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  • 3
    Digitale Medien
    Digitale Medien
    Strategies for vectorizing the sparse matrix vector product on the CRAY XMP, CRAY 2, and CYBER 205 (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 636-644 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Large randomly sparse matrix vector products are important in a number of applications in computational chemistry, such as matrix diagonalization and the solution of simultaneous equations. Vectorization of this process is considered for the CRAY XMP, CRAY 2, and CYBER 205, using a matrix of dimension of 20 000 with from 1% to 6% nonzeros. Efficient SCATTER/GATHER capabilities add coding flexibility and yield significant improvements in performance. For the CYBER 205, it is shown that minor changes in the IO can reduce the CPU time by a factor of 50. Similar changes in the CRAY codes make a far smaller improvement.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540080508
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