Misplaced Pages

Variational transition-state theory: Difference between revisions

Article snapshot taken from Wikipedia with creative commons attribution-sharealike license. Give it a read and then ask your questions in the chat. We can research this topic together.
Browse history interactively← Previous editNext edit →Content deleted Content addedVisualWikitext
Revision as of 05:54, 9 April 2014 editTony1 (talk | contribs)Autopatrolled, Extended confirmed users, Pending changes reviewers, Template editors276,667 editsm Tony1 moved page Variational Transition State Theory to Variational transition-state theory← Previous edit Revision as of 06:26, 9 April 2014 edit undoTony1 (talk | contribs)Autopatrolled, Extended confirmed users, Pending changes reviewers, Template editors276,667 editsNo edit summaryNext edit →
Line 4: Line 4:
}} }}


Variational transition state theory<ref name='Truhlar1984'>{{cite journal | title=Variational Transition State Theory | journal=Ann. Rev. Phys. Chem.| year=1984 | first=D. | last=Truhlar |coauthors=Garrett, B. | volume=35 | issue= | pages=159–189| doi=10.1146/annurev.pc.35.100184.001111|bibcode = 1984ARPC...35..159T }}</ref> is a refinement of ]. When using transition state theory to estimate a chemical reaction rate, the dividing surface is taken to be a surface that intersects a first-order saddle point and is also perpendicular to the reaction coordinate in all other dimensions. When using variational transition state theory, the position of the dividing surface between reactant and product regions is variationally optimized to minimize the reaction rate. This minimizes the effects of recrossing, and gives a much more accurate result. Variational transition-state theory<ref name='Truhlar1984'>{{cite journal | title=Variational Transition State Theory | journal=Ann. Rev. Phys. Chem.| year=1984 | first=D. | last=Truhlar |coauthors=Garrett, B. | volume=35 | issue= | pages=159–189| doi=10.1146/annurev.pc.35.100184.001111|bibcode = 1984ARPC...35..159T }}</ref> is a refinement of ]. When using transition-state theory to estimate a chemical reaction rate, the dividing surface is taken to be a surface that intersects a first-order saddle point and is also perpendicular to the reaction coordinate in all other dimensions. When using variational transition-�state theory, the position of the dividing surface between reactant and product regions is variationally optimized to minimize the reaction rate. This minimizes the effects of recrossing, and gives a much more accurate result.


==References== ==References==

Revision as of 06:26, 9 April 2014

This article has multiple issues. Please help improve it or discuss these issues on the talk page. (Learn how and when to remove these messages)
This article needs additional citations for verification. Please help improve this article by adding citations to reliable sources. Unsourced material may be challenged and removed.
Find sources: "Variational transition-state theory" – news · newspapers · books · scholar · JSTOR (November 2008) (Learn how and when to remove this message)
This article needs more links to other articles to help integrate it into the encyclopedia. Please help improve this article by adding links that are relevant to the context within the existing text. (November 2012) (Learn how and when to remove this message)
(Learn how and when to remove this message)

Variational transition-state theory is a refinement of transition-state theory. When using transition-state theory to estimate a chemical reaction rate, the dividing surface is taken to be a surface that intersects a first-order saddle point and is also perpendicular to the reaction coordinate in all other dimensions. When using variational transition-�state theory, the position of the dividing surface between reactant and product regions is variationally optimized to minimize the reaction rate. This minimizes the effects of recrossing, and gives a much more accurate result.

References

  1. Truhlar, D. (1984). "Variational Transition State Theory". Ann. Rev. Phys. Chem. 35: 159–189. Bibcode:1984ARPC...35..159T. doi:10.1146/annurev.pc.35.100184.001111. {{cite journal}}: Unknown parameter |coauthors= ignored (|author= suggested) (help)
Categories:
Variational transition-state theory: Difference between revisions Add topic