A new perspective on transition states: χ1 separatrix
Identifieur interne : 000140 ( Pmc/Corpus ); 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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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">A new perspective on transition states: χ<sub>1</sub> separatrix</title><author><name sortKey="Ledbetter, Paul J" sort="Ledbetter, Paul J" uniqKey="Ledbetter P" first="Paul J." last="Ledbetter">Paul J. Ledbetter</name></author><author><name sortKey="Clementi, Cecilia" sort="Clementi, Cecilia" uniqKey="Clementi C" first="Cecilia" last="Clementi">Cecilia Clementi</name></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">21806099</idno><idno type="pmc">3298554</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3298554</idno><idno type="RBID">PMC:3298554</idno><idno type="doi">10.1063/1.3610957</idno><date when="2011">2011</date><idno type="wicri:Area/Pmc/Corpus">000140</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">A new perspective on transition states: χ<sub>1</sub> separatrix</title><author><name sortKey="Ledbetter, Paul J" sort="Ledbetter, Paul J" uniqKey="Ledbetter P" first="Paul J." last="Ledbetter">Paul J. Ledbetter</name></author><author><name sortKey="Clementi, Cecilia" sort="Clementi, Cecilia" uniqKey="Clementi C" first="Cecilia" last="Clementi">Cecilia Clementi</name></author></analytic><series><title level="j">The Journal of Chemical Physics</title><idno type="ISSN">0021-9606</idno><idno type="eISSN">1089-7690</idno><imprint><date when="2011">2011</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><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></div></front></TEI><pmc article-type="research-article"><pmc-comment>The publisher of this article does not allow downloading of the full text in XML form.</pmc-comment>
<front><journal-meta><journal-id journal-id-type="nlm-ta">J Chem Phys</journal-id><journal-title-group><journal-title>The Journal of Chemical Physics</journal-title></journal-title-group><issn pub-type="ppub">0021-9606</issn><issn pub-type="epub">1089-7690</issn><publisher><publisher-name>American Institute of Physics</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="pmid">21806099</article-id><article-id pub-id-type="pmc">3298554</article-id><article-id pub-id-type="publisher-id">045127JCP</article-id><article-id pub-id-type="doi">10.1063/1.3610957</article-id><article-categories><subj-group subj-group-type="heading"><subject>Theoretical Methods and Algorithms</subject></subj-group></article-categories><title-group><article-title>A new perspective on transition states: χ<sub>1</sub> separatrix</article-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Ledbetter</surname><given-names>Paul J.</given-names></name></contrib><contrib contrib-type="author"><name><surname>Clementi</surname><given-names>Cecilia</given-names></name><xref ref-type="author-notes" rid="n1">a)</xref></contrib><aff>Department of Chemistry, Rice University, 6100 Main Street, Houston, Texas 77005, USA</aff></contrib-group><author-notes><fn id="n1"><label>a)</label><p>Electronic mail: <email>cecilia@rice.edu</email>.</p></fn></author-notes><pub-date pub-type="ppub"><day>28</day><month>7</month><year>2011</year></pub-date><pub-date pub-type="epub"><day>27</day><month>7</month><year>2011</year></pub-date><volume>135</volume><issue>4</issue><elocation-id>044116</elocation-id><history><date date-type="received"><day>28</day><month>2</month><year>2011</year></date><date date-type="accepted"><day>27</day><month>6</month><year>2011</year></date></history><permissions><copyright-statement>Copyright © 2011 American Institute of Physics</copyright-statement><copyright-year>2011</copyright-year><copyright-holder>American Institute of Physics</copyright-holder></permissions><abstract><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></abstract><custom-meta-group><custom-meta><meta-name>CCC information</meta-name><meta-value>0021-9606/2011/135(4)/044116/13/$30.00</meta-value></custom-meta><custom-meta><meta-name>sisac</meta-name><meta-value>0021-9606()135:4L.044116;1</meta-value></custom-meta><custom-meta><meta-name>edcode</meta-name><meta-value>A11.02.0282R</meta-value></custom-meta><custom-meta><meta-name>aipkey</meta-name><meta-value>1.3610957</meta-value></custom-meta><custom-meta><meta-name>spin</meta-name><meta-value><named-content content-type="el-docanal"><named-content content-type="el-pacs"><named-content content-type="att-pacsyr">2011</named-content><named-content content-type="el-pacscode">8220Db</named-content><named-content content-type="el-pacscode">8220Pm</named-content><named-content content-type="el-pacscode">8230Qt</named-content></named-content></named-content><named-content content-type="el-jouidx"><named-content content-type="el-country">US</named-content><named-content content-type="el-totalidx">3</named-content><named-content content-type="el-addidx">isomerisation</named-content><named-content content-type="el-addidx">organic compounds</named-content><named-content content-type="el-addidx">reaction rate constants</named-content></named-content></meta-value></custom-meta></custom-meta-group></article-meta></front></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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