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  • 1
    Electronic Resource
    Electronic Resource
    On the evaluation of molecular integrals by three dimensional numerical integration in spherical polar coordinates (1974)
    Springer
    Theoretical chemistry accounts 32 (1974), S. 347-354 
    Details
    ISSN: 1432-2234
    Keywords: Molecular integrals by numerical integration
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The dependence of three dimensional numerical integration procedures in spherical polar coordinates on choice of frame of reference is examined for certain molecular integrals. Strong dependence on axial alignment is found for short internuclear distance, and diffuse quadratures, but the results improve significantly for large distances and finer integration grids. The implications of this dependence to invariance against choice of frame of reference are examined in an SCF study on water.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526870
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