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  • 1
    Electronic Resource
    Electronic Resource
    Reactive domains of energy hypersurfaces and the stability of minimum energy reaction paths (1980)
    Springer
    Theoretical chemistry accounts 54 (1980), S. 95-111 
    Details
    ISSN: 1432-2234
    Keywords: Potential energy surfaces ; Reaction paths ; Transition states
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Special properties of the Riemannian metric for energy hypersurfaces, defined within the framework of the Born-Oppenheimer approximation, are utilized in devising a partitioning scheme for domains of nuclear coordinates. The chemically important coordinate domains are distinguished from domains of lesser importance by their curvature properties. Conditions are derived for the stability of minimum energy reaction paths, and the effects of instability regions are investigated. Instability domains along minimum energy paths may allow small vibrational perturbations to alter the outcome of the chemical reaction.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02404586
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  • 2
    Electronic Resource
    Electronic Resource
    Catchment region partitioning of energy hypersurfaces, I (1981)
    Springer
    Theoretical chemistry accounts 58 (1981), S. 309-330 
    Details
    ISSN: 1432-2234
    Keywords: Catchment regions ; Potential energy surfaces ; Reaction paths ; Chemical structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The space of internal coordinates of a molecular system is partitioned into catchment regions of various critical points of the energy hypersurface. The partitioning is based on an ordering of steepest descent paths into equivalence classes. The properties of these catchment regions and their boundaries are analyzed and the concepts of chemical structure, reaction path and reaction mechanism are discussed within the framework of the Born-Oppenheimer and energy hypersurface approximations. Relations between catchment regions and the chemically important reactive domains of energy hypersurfaces, as well as models for “branching” of reaction mechanisms, caused by instability domainsD μ, μ ≥ 1, are investigated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553581
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  • 3
    Electronic Resource
    Electronic Resource
    Catchment region partitioning of energy hypersurfaces, I (1981)
    Springer
    Theoretical chemistry accounts 58 (1981), S. 309-330 
    Details
    ISSN: 1432-2234
    Keywords: Catchment regions ; Potential energy surfaces ; Reaction paths ; Chemical structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The space of internal coordinates of a molecular system is partitioned into catchment regions of various critical points of the energy hypersurface. The partitioning is based on an ordering of steepest descent paths into equivalence classes. The properties of these catchment regions and their boundaries are analyzed and the concepts of chemical structure, reaction path and reaction mechanism are discussed within the framework of the Born-Oppenheimer and energy hypersurface approximations. Relations between catchment regions and the chemically important reactive domains of energy hypersurfaces, as well as models for “branching” of reaction mechanisms, caused by instability domainsD μ, μ ≥ 1, are investigated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02426907
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    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Reactive domains of energy hypersurfaces and the stability of minimum energy reaction paths (1980)
    Springer
    Theoretical chemistry accounts 54 (1980), S. 95-111 
    Details
    ISSN: 1432-2234
    Keywords: Potential energy surfaces ; Reaction paths ; Transition states
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Special properties of the Riemannian metric for energy hypersurfaces, defined within the framework of the Born-Oppenheimer approximation, are utilized in devising a partitioning scheme for domains of nuclear coordinates. The chemically important coordinate domains are distinguished from domains of lesser importance by their curvature properties. Conditions are derived for the stability of minimum energy reaction paths, and the effects of instability regions are investigated. Instability domains along minimum energy paths may allow small vibrational perturbations to alter the outcome of the chemical reaction.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00554117
    Location Call Number Expected Availability
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    Paper (German National Licenses)
    Fulltext
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