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  • CI  (1)
  • Key words: Transport properties – Cross sections – Collision integrals – Scaling relations – Scattering  (1)
  • Na2  (1)
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  • 1
    Digitale Medien
    Digitale Medien
    The importance of valencep functions in the bonding of Na2, K2, and Cu2 and their positive and negative ions (1992)
    Springer
    Theoretical chemistry accounts 83 (1992), S. 201-208 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Valencep functions ; Na2 ; K2 ; Cu2 ; Bonding
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary The relative importance of the valencep functions for describing the bonding in the valence isoelectronic Na2, K2, and Cu2 molecules and their positive and negative ions is investigated. In absolute magnitude the contribution of thep functions to the dissociation energy follows the trend Cu〉Na〉K while by percentage of the dissociation energy the importance of thep functions follows the polarizabilities, i.e. K〉Na〉Cu. The bonding in K2, K 2 + , and K 2 − is analyzed to explain the observed trends.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01132829
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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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
    On the invariance of the configuration interaction energy with respect to orbital rotations (1993)
    Springer
    Theoretical chemistry accounts 85 (1993), S. 255-259 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Configuration interaction energy ; CI ; Invariance ; Orbital rotations
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary The invariance of the configuration interaction (CI) energy with respect to orbital rotation is considered. The inclusion of all spin couplings versus only those from the first-order interacting space is considered. A definition for the analog of a second-order CI calculation when inactive electrons are present is proposed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01129115
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