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  • 1
    Electronic Resource
    Electronic Resource
    The interaction of alkali metal cations with oxygen-containing ligands (1975)
    Springer
    Theoretical chemistry accounts 40 (1975), S. 323-341 
    Details
    ISSN: 1432-2234
    Keywords: Ion solvation ; Ion-molecule complexes ; SCF energy partitioning ; Electrostatic energies ; Molecular polarization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Ab initio SCF calculations on the interaction of Li+ cation with H2O and H2CO using two basis sets are presented. Partitioning of SCF energies of interaction into Coulomb-, exchange- and delocalization energies has been performed. Coulomb- and delocalization energies are compared with classical electrostatic and polarization energies. A detailed analysis of the calculated wave functions demonstrates that in the complexes investigated here, charge transfer is of minor importance only. Polarization of the molecules in the strong inhomogeneous field of the cation leads to complicated electron density rearrangements which can be interpreted most easily in terms of polarization of individual localized MO's.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00668338
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  • 2
    Electronic Resource
    Electronic Resource
    Pseudopotential calculations on ion-molecule complexes (1976)
    Springer
    Theoretical chemistry accounts 42 (1976), S. 5-11 
    Details
    ISSN: 1432-2234
    Keywords: Ion-molecule complexes ; Pseudopotentials ; Intermolecular interaction ; Core polarization energies
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Pseudopotential calculations on some cation-molecule complexes — Li+, Na+, K+/H2O, H2CO — are presented. Despite a rather crude approximation of Coulomb and exchange potentials a reasonably correct description of binding energies and intermolecular distances is obtained. The inclusion of core polarization by a classical approximation does not change the calculated values very much, nevertheless the errors are reduced somewhat.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00548286
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    Paper (German National Licenses)
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