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State-to-state quantum dynamics of the O(3 P) + NH(X 3Σ) reaction on the three lowest-lying electronic states of HNO/HON
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10.1063/1.4774026
/content/aip/journal/jcp/138/2/10.1063/1.4774026
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/2/10.1063/1.4774026

Figures

Image of FIG. 1.
FIG. 1.

Schematic energy level diagram of HNO/HON for three lowest-lying states: X 1 A (blue dash curve), a 3 A (red solid curve), and A 1 A (green dotted curve). The ab initio energies of the stationary points are given in eV relative to the H + NO dissociation limit.

Image of FIG. 2.
FIG. 2.

Contours of the three PESs in the H + NO product Jacobi coordinates (R , r , γ) with optimized O–N distance r . The stationary points are shown by yellow dots. The contours are spaced by 0.3 eV relative to the H + NO dissociation limit.

Image of FIG. 3.
FIG. 3.

Total reaction probabilities as a function of the collision energy for the O + NH reaction at several J values.

Image of FIG. 4.
FIG. 4.

Energy dependence of the calculated total ICS for the O + NH(v i = 0, j i = 0) → H + NO reaction (upper panel) and comparison between calculated and experimental rate constants (filled triangle is from Ref. 13 and filled circle is from Ref. 16 ) as a function of temperature (lower panel).

Image of FIG. 5.
FIG. 5.

Product vibrational state distributions for both (R2) and (R2PRIME) at three collision energies.

Image of FIG. 6.
FIG. 6.

Comparison of the QM product vibrational state distributions with experimental and previous QCT results for the O + NH (v i = 0, j i = 0) → H + NO reaction at E c = 0.1 eV. All distributions are normalized.

Image of FIG. 7.
FIG. 7.

Product rotational state distributions for the O + NH (v i = 0, j i = 0) → H + NO reaction on all three PESs at E c = 0.1 eV.

Image of FIG. 8.
FIG. 8.

Total DCSs for both (R2) and (R2PRIME) at three collision energies.

Tables

Generic image for table
Table I.

Relative energies (in eV) of the stationary points located on the PESs of three electronic states.

Generic image for table
Table II.

Numerical parameters used in the quantum mechanical wave packet calculations. (Atomic units are used unless stated otherwise.)

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/content/aip/journal/jcp/138/2/10.1063/1.4774026
2013-01-10
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: State-to-state quantum dynamics of the O(3P) + NH(X3Σ−) reaction on the three lowest-lying electronic states of HNO/HON
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/2/10.1063/1.4774026
10.1063/1.4774026
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