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词条 Nonadiabatic transition state theory
释义

  1. References

{{orphan|date=September 2016}}Nonadiabatic transition state theory (NA-TST) is a powerful tool to predict rates of chemical reactions from a computational standpoint. NA-TST has been introduced in 1988 by Prof. J.C. Lorquet.[1] In general, all of the assumptions taking place in traditional transition state theory (TST) are also used in NA-TST but with some corrections. First, a spin-forbidden reaction proceeds through the minimum energy crossing point (MECP) rather than through transition state (TS).[2] Second, unlike TST, the probability of transition is not equal to unity during the reaction and treated as a function of internal energy associated with the reaction coordinate.[3] At this stage non-relativistic couplings responsible for mixing between states is a driving force of transition. For example, the larger spin-orbit coupling at MECP the larger the probability of transition. NA-TST can be reduced to the traditional TST in the limit of unit probability.[3]

References

1. ^{{Cite journal|last=Lorquet|first=J. C.|last2=Leyh-Nihant|first2=B.|date=2002-05-01|title=Nonadiabatic unimolecular reactions. 1. A statistical formulation for the rate constants|journal=The Journal of Physical Chemistry|language=EN|volume=92|issue=16|pages=4778–4783|doi=10.1021/j100327a043}}
2. ^{{Cite journal|last=Harvey|first=Jeremy N.|date=2007-01-02|title=Understanding the kinetics of spin-forbidden chemical reactions|url=http://xlink.rsc.org/?DOI=B614390C|journal=Phys. Chem. Chem. Phys.|language=en|volume=9|issue=3|pages=331–343|doi=10.1039/b614390c|pmid=17199148|issn=1463-9084|bibcode=2007PCCP....9..331H}}
3. ^1 {{Cite journal|last=Lykhin|first=Aleksandr O.|last2=Kaliakin|first2=Danil S.|last3=dePolo|first3=Gwen E.|last4=Kuzubov|first4=Alexander A.|last5=Varganov|first5=Sergey A.|date=2016-05-15|title=Nonadiabatic transition state theory: Application to intersystem crossings in the active sites of metal-sulfur proteins|journal=International Journal of Quantum Chemistry|language=en|volume=116|issue=10|pages=750–761|doi=10.1002/qua.25124|issn=1097-461X}}
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1 : Chemical physics
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