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  • High-spin potentials  (1)
  • Key words: Transport properties – Cross sections – Collision integrals – Scaling relations – Scattering  (1)
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  • 1
    Electronic Resource
    Electronic Resource
    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
    Keywords: NO ; van der Waals states ; Equivalence restrictions ; High-spin potentials
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01120132
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Transport properties of boron and aluminum (2000)
    Springer
    Theoretical chemistry accounts 103 (2000), S. 518-523 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Transport properties – Cross sections – Collision integrals – Scaling relations – Scattering
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002149900085
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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