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Using a family of dividing surfaces normal to the minimum energy path for quantum instanton rate constants
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10.1063/1.2220567
/content/aip/journal/jcp/125/6/10.1063/1.2220567
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/6/10.1063/1.2220567
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

A contour of potential energy surface. The dashed line indicates a MEP from the reactant to the product region. is a point on the MEP and is the tangent vector of the MEP. is the arc length from to the saddle point (indicated by a big black dot) along the MEP. The dividing surface determined by Eq. (2.3) is a line normal to the MEP at the point .

Image of FIG. 2.
FIG. 2.

(a) PES as a function of the radial coordinate . The top of the barrier is located at . (b) The DS in 2D Cartesian coordinates. The dashed line is a MEP passing through one particular saddle point. is a point at position along the MEP. The DS at the top of the barrier is a circle with the radius equal to . The dotted line indicates the planar DS defined by Eq. (2.3) at point .

Image of FIG. 3.
FIG. 3.

PES of the collinear reaction. The dashed line shows the MEP on the reactant side of the saddle point.

Image of FIG. 4.
FIG. 4.

Quantum free energy for the collinear reaction.

Image of FIG. 5.
FIG. 5.

for the collinear reaction.

Image of FIG. 6.
FIG. 6.

for the collinear reaction.

Image of FIG. 7.
FIG. 7.

The QI thermal rate constant for the collinear reaction as a function of the position of DS.

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/content/aip/journal/jcp/125/6/10.1063/1.2220567
2006-08-08
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Using a family of dividing surfaces normal to the minimum energy path for quantum instanton rate constants
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/6/10.1063/1.2220567
10.1063/1.2220567
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