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Long-range transition state theory
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DOI：10.1063/1.1899603.png)
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摘要
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The implementation of variational transition state theory (VTST) for long-range asymptotic potential forms is considered, with particular emphasis on the energy and total angular momentum resolved (mu J-VTST) implementation. A long-range transition state approximation yields a remarkably simple and universal description of the kinetics of reactions governed by long-range interactions. The resulting (mu J-VTST) implementation is shown to yield capture-rate coefficients that compare favorably with those from trajectory simulations (deviating by less than 10%) for a, wide variety of neutral and ionic long-range potential forms. Simple analytic results are derived for many of these cases. A brief comparison with a variety of low-temperature experimental studies illustrates the power of this approach as an analysis tool. The present VTST approach allows for a simple analysis of the applicability conditions for some related theoretical approaches. It also provides an estimate of the temperature or energy at which the long-range transition state moves to such short separations that short-range effects, such as chemical bonding, steric repulsion, and electronic state selectivity, must be considered. (c) 2005 American Institute of Physics.
Keyword:
NEUTRAL-NEUTRAL REACTIONS
ULTRALOW-TEMPERATURE KINETICS
VARIABLE REACTION COORDINATE
RATE CONSTANTS
ADIABATIC CHANNEL
RATE COEFFICIENTS
ANGULAR-MOMENTUM
SUDDEN CAPTURE
CHEMICAL-REACTIONS
C2H RADICALS
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IF:
3.1
论文数:
7.2W
被引数:
23.2W
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