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  • SOS-CI Nakatsuji's formalism  (1)
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    Electronic Resource
    Electronic Resource
    Ab-initio SOS-CI calculations of magnetic properties of the first- and second-row hydrides (1983)
    Springer
    Theoretical chemistry accounts 63 (1983), S. 35-41 
    Details
    ISSN: 1432-2234
    Keywords: SOS-CI Nakatsuji's formalism ; Magnetic properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Non-empirical SOS-CI calculations based on Nakatsuji's theory are reported for the nuclear spin-spin coupling constants, (considering all the four spininteractions), magnetic shielding constants and magnetic susceptibilities of all the first- and second-row hydrides. The calculated values, except for 2J(HH), correlate satisfactorily with the available experimental data and with the corresponding CHF results, and prove that the SOS-CI model according to Nakatsuji may be a convenient alternative to the time-consuming CHF procedures in order to get accurate estimates of second-order magnetic properties.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00549153
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