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  • 1
    Electronic Resource
    Electronic Resource
    Floating spherical Gaussian orbital (FSGO) studies with a model potential: Application to two-valence-electron systems (1976)
    Springer
    Theoretical chemistry accounts 41 (1976), S. 329-333 
    Details
    ISSN: 1432-2234
    Keywords: Model potential ; FSGO ; Two-valence-electron systems
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A Gaussian based model potential is used within FSGO formalism to study a series of two-valence-electron diatomics (Li2, Na2, K2, LiH, NaH, KH, MgH+, CaH+, LiNa, LiK and NaK) and triatomic ions (H2Li+, H2Na+, Li2Na+, Na2Li+, Li 3 + , Na 3 + , Li2H+ and Na2H+). Results for calculated equilibrium geometries, force constants, and energy changes for certain chemical reactions are compared to the corresponding quantities from available all-electronab initio studies and experimental results. The predicted results are generally satisfactory.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01178001
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    MNDO study of reaction paths: Hydroboration of methyl cyanide (1982)
    Springer
    Theoretical chemistry accounts 60 (1982), S. 451-454 
    Details
    ISSN: 1432-2234
    Keywords: Hydroboration of methyl cyanide ; Effect of methyl substitution ; Charge-transfer effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The hydroboration reaction of methyl cyanide has been investigated by the MNDO method. It has been shown that the reaction requires an activation energy of 25.3 kcal/mol and involves a four-center-like transition state in the rate-determining step. This reaction has been compared with the corresponding reaction of hydrogen cyanide, and the effect of methyl substitution on the reaction has been discussed. The charge-transfer effects accompanying the reaction have also been studied.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00548698
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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