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  • 1
    Electronic Resource
    Electronic Resource
    Radial moments of the electron density: Gas phase results and the effects of solvation (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 1113-1121 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The radial moments of the electron density, 〈rn〉, have been calculated for N2 and H2O at the quadratic configuration interaction (with singles and doubles) levels of theory by use of a variety of basis sets. An optimal basis set was chosen from the first set of calculations and then used with several conventional ab initio and density functional methods to compute the moments for a representative set of molecules: N2, CO, CH4, NH3, H2O, HF, SiH4, PH3, H2S, HCl, CH3OH, and CH3SH. The effects of solvation on the radial moments were also studied using the Onsager model and an extension of the Tomasi polarized continuum model. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480666
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  • 2
    Electronic Resource
    Electronic Resource
    A spin-density polarization index (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 2824-2830 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: By analogy with the Carbo overlaplike similarity measure, a spin-density polarization index (SPI) is defined. This index gives the Euclidean distance between the α and β electron densities for an open-shell molecule. An extensive study of the O2 molecule reveals that the SPI is highly dependent on the theoretical method, but is less sensitive to the basis set provided flexible extended basis sets are used. The radial distribution of the O2 spherically averaged electron density also reveals that near the center of the bond there is an inversion of the α and β electron densities and that there is a minimum in the β electron density near the nuclei within the internuclear region. Finally, the SPI is calculated for a variety of small molecules and the results are compared with those obtained for O2. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475673
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  • 3
    Electronic Resource
    Electronic Resource
    An orbital-based density difference index for the comparison of electron density distributions (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 6693-6698 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new semiquantitative measure of the difference between two electron density distributions is proposed. Specifically, the natural orbitals of an accurate electron density, such as those given by a configuration interaction method, are used to expand the Kohn–Sham orbitals of an approximate density functional method. The difference between the two density distributions is then reduced to a single number, the orbital-based density difference index (DDI). With the reference densities calculated from quadratic configuration interaction calculations including single and double substitutions, DDIs were obtained for four diatomic molecules using three basis sets and seven approximate functionals. Results are also included for an additional six small molecules with a flexible extended basis set and the same set of functionals. These results show that the DDI leads to conclusions that are consistent with those obtained previously by visual comparison of density difference plots. The orbital-based density difference indices are very dependent on the choice of the functional, but are fairly stable with respect to the choice of the basis set. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474912
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    Paper (German National Licenses)
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