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Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited state of
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10.1063/1.3490642
/content/aip/journal/jcp/133/14/10.1063/1.3490642
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3490642

Figures

Image of FIG. 1.
FIG. 1.

Contours of the PES in internal coordinates. Upper panel: contour plots at . Lower panel: contour plots at . The energy zero is defined at the minimum and contours are spaced by 0.3 eV.

Image of FIG. 2.
FIG. 2.

Long-range behaviors of the PES. Upper panel: contour plot of the channel in the Jacobi coordinates with the OH bond length fixed at its equilibrium . The energy zero is defined at the dissociation limit and contour interval is 0.02 eV. Lower panel: contour plot of the channel in the Jacobi coordinates with the bond length fixed at its equilibrium . The energy zero is defined at the dissociation limit and contour interval is 0.1eV.

Image of FIG. 3.
FIG. 3.
Image of FIG. 4.
FIG. 4.

Contour plots of nine vibrational states of in internal coordinates. Three vibrational quantum numbers (, , and ) represent the OH stretching, HOO bending, and stretching modes, respectively.

Image of FIG. 5.
FIG. 5.

reaction probabilities for the forward and reverse Eq. (1) reactions as functions of the collision energy.

Tables

Generic image for table
Table I.

Numerical parameters used in the scattering calculations. (Atomic units used unless specified explicitly.)

Generic image for table
Table II.

Comparison of ab initio and experimental results for the equilibrium geometry and dissociation energies (in kcal/mol) for the and states of the .

Generic image for table
Table III.

Geometries and energies for four stationary points of the PES (PES2). Energies are relative to the minimum of .

Generic image for table
Table IV.

Calculated vibrational energy level (in ) of for total angular momentum and comparison with experimental band origins.

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/content/aip/journal/jcp/133/14/10.1063/1.3490642
2010-10-11
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited (Ã A2′) state of HO2
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3490642
10.1063/1.3490642
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