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  • 1
    Electronic Resource
    Electronic Resource
    Intrinsic dynamism in chemically reacting systems (1979)
    Springer
    Theoretical chemistry accounts 51 (1979), S. 189-206 
    Details
    ISSN: 1432-2234
    Keywords: Intrinsic dynamism ; Intrinsic reaction coordinate (IRC) approach ; Chemically reacting systems,cell structure of ∼ ; Stable limit theorems
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The geometrical cell structure of the chemically reacting system is discussed. The boundary of the cell uniquely defines the dividing surface between the initial reactant side and the final product side. Introducing the concept of the intrinsic reaction time (IRT) and the accumulation time (AT) of reaction along the meta-IRC (intrinsic reaction coordinate), the intrinsic dynamism in the cell is discussed. Then, the stable limit theorems with respect to the intrinsic nature of the normal vibrations are derived. The theory is elucidated by using a model potential surface.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00572927
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio study of ion-molecule reactions between H2SiNH2+ and NH3Dedicated to Prof. Adrian Gibbs Brook on the occasion of his seventieth birthday. (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Heteroatom Chemistry 5 (1994), S. 541-547 
    Details
    ISSN: 1042-7163
    Keywords: Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ion-molecule reaction pathways between H2SiNH2+ and NH3 have been examined by ab initio quantum chemical techniques using polarized split-valence basis sets and including the effects of electron correlation and zero-point energy corrections. The proton transfer (PT), hydrogen abstraction (HA), electron transfer (ET), and hydride transfer (HT) processes are thermodynamically unfavorable. The eliminative addition (EA) processes, in spite of their exothermicities, are also unfavorable, because they have activation barriers. The ammonia exchange (AE) process is most likely to occur among the reactions between H2SiNH2+ and NH3 without an activation barrier. Therefore, H2SiNH2+ indicates apparent unreactivity toward NH3. This agrees well with the experimental result reported by Haller that SiH4N+ apparently does not react with NH3.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/hc.520050520
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    Paper (German National Licenses)
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