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  • Basis set  (1)
  • Key words: Transport properties – Cross sections – Collision integrals – Scaling relations – Scattering  (1)
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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 74 (1988), S. 151-155 
    ISSN: 1432-2234
    Keywords: Numerical Hartree-Fock ; Basis set ; MCSCF
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract NHF and NMCSCF results for Cu2 are compared with calculations employing basis set expansions. We find that nearly all previous SCF calculations using Gaussian basis sets have underestimated the bond length by about the same amount (0.03 Å) as that attributed to the unlinked cluster and relativistic corrections. The error is shown to be due to deficiencies in the 3d primitive set which yield sizable basis set superposition errors.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 103 (2000), S. 518-523 
    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
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