A new perspective on transition states: χ1 separatrix
Identifieur interne : 000140 ( Pmc/Curation ); précédent : 000139; suivant : 000141A new perspective on transition states: χ1 separatrix
Auteurs : Paul J. Ledbetter ; Cecilia ClementiSource :
- The Journal of Chemical Physics [ 0021-9606 ] ; 2011.
Abstract
We present a new definition of the transition state for chemical reactions, named the χ1 separatrix. In contrast to previous transition state definitions which depend on the choice of reaction coordinates, the χ1 separatrix is defined by choosing a time scale for observation and is connected to exact rate constants in the high friction limit. We demonstrate that this separatrix appears in the isomerization of alanine dipeptide as a stationary population in quasi-equilibrium, without assuming a particular coordinate system or reactant and product surfaces.
Url:
DOI: 10.1063/1.3610957
PubMed: 21806099
PubMed Central: 3298554
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PMC:3298554Le document en format XML
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<front><div type="abstract" xml:lang="en"><p>We present a new definition of the transition state for chemical reactions, named the χ<sub>1</sub>
separatrix. In contrast to previous transition state definitions which depend on the choice of reaction coordinates, the χ<sub>1</sub>
separatrix is defined by choosing a time scale for observation and is connected to exact rate constants in the high friction limit. We demonstrate that this separatrix appears in the isomerization of alanine dipeptide as a stationary population in quasi-equilibrium, without assuming a particular coordinate system or reactant and product surfaces.</p>
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<aff>Department of Chemistry, Rice University, 6100 Main Street, Houston, Texas 77005, USA</aff>
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<p>Electronic mail: <email>cecilia@rice.edu</email>
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<permissions><copyright-statement>Copyright © 2011 American Institute of Physics</copyright-statement>
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separatrix. In contrast to previous transition state definitions which depend on the choice of reaction coordinates, the χ<sub>1</sub>
separatrix is defined by choosing a time scale for observation and is connected to exact rate constants in the high friction limit. We demonstrate that this separatrix appears in the isomerization of alanine dipeptide as a stationary population in quasi-equilibrium, without assuming a particular coordinate system or reactant and product surfaces.</p>
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