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Steepest descent reaction path integration using a first-order predictor–corrector method
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10.1063/1.3514202
/content/aip/journal/jcp/133/22/10.1063/1.3514202
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/22/10.1063/1.3514202

Figures

Image of FIG. 1.
FIG. 1.

Reaction path following on the Müller–Brown surface using a step size of 0.10 with (a) Euler (×) and LQA (○) integrators, and (b) EulerPC (×) and HPC (○) integrators. Stationary points are indicated by solid circles and the reference reaction path is given by the solid curve connecting the stationary points. See the text for details.

Image of FIG. 2.
FIG. 2.

Reaction path following on the Müller–Brown surface using a step size of 0.20 with (a) Euler (×) and LQA (○) integrators, and (b) EulerPC (×) and HPC (○) integrators. Stationary points are indicated by solid circles and the reference reaction path is given by the solid curve connecting the stationary points. See the text for details.

Image of FIG. 3.
FIG. 3.

HCN angle vs C–H bond distance along the HCN → HNC reaction pathway using the EulerPC integration and step sizes of 0.10 (×) and 0.40 (○) amu bohr. Results of Euler integration using a step size of 0.40 amu bohr are also shown (△). The reference reaction path results are given by the solid curve.

Image of FIG. 4.
FIG. 4.

Four center elimination reaction pathway using the EulerPC integration and step sizes of 0.10 (×) and 0.40 (○) amu bohr. Results of Euler integration using a step size of 0.40 amu bohr are also shown (△). The reference reaction path results are given by the solid curve.

Image of FIG. 5.
FIG. 5.

Reaction path for Cl + HCCl → ClCH + Cl, using the EulerPC integration and step sizes of 0.10 (×) and 0.40 (○) amu bohr. Results of Euler integration using a step size of 0.40 amu bohr are also shown (△). The reference reaction path results are given by the solid curve.

Image of FIG. 6.
FIG. 6.

HCOH → HCO reaction path using the EulerPC integration and step sizes of 0.10 (×) and 0.40 (○) amu bohr. Results of Euler integration using a step size of 0.40 amu bohr are also shown (△). The reference reaction path results are given by the solid curve.

Image of FIG. 7.
FIG. 7.

SiH + H → SiH reaction path using the EulerPC integration and step sizes of 0.10 (×) and 0.40 (○) amu bohr. Results of Euler integration using a step size of 0.40 amu bohr are also shown (△). The reference reaction path results are given by the solid curve.

Tables

Generic image for table
Table I.

RMS and maximum integration errors for reaction paths solved using EulerPC with analytic Hessians at all predictor integration steps.a

Generic image for table
Table II.

RMS and maximum integration errors for reaction paths solved using EulerPC with a step size of 0.10 amu bohr incorporating Hessian updating for some or all predictor integration steps.a

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/content/aip/journal/jcp/133/22/10.1063/1.3514202
2010-12-08
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Steepest descent reaction path integration using a first-order predictor–corrector method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/22/10.1063/1.3514202
10.1063/1.3514202
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