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A global ab initio potential energy surface for HNO (a 3 A″) and quantum mechanical studies of vibrational states and reaction dynamics
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10.1063/1.3592375
/content/aip/journal/jcp/134/19/10.1063/1.3592375
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/19/10.1063/1.3592375

Figures

Image of FIG. 1.
FIG. 1.

Contours of the HON/HNO PES in the internal coordinates with bond angle fixed. Upper panel: contour plot at θ H–O–N = 107.6° for the HON minimum region; lower panel: contour plot at θ H—O–N = 28.0° for the HNO minimum region. The energy zero is defined at H + NO dissociation limit and contours are spaced by 0.5 eV.

Image of FIG. 2.
FIG. 2.

Contours of the HON/HNO PES in the internal coordinates with O–H bond length fixed. Upper panel: contour plot at r OH = 1.83 a 0 for the HON minimum region; lower panel: contour plot at r OH = 3.63 a 0 for the HNO minimum region. The energy zero is defined at H + NO dissociation limit and contours are spaced by 0.5 eV.

Image of FIG. 3.
FIG. 3.

(Upper panel) Contours of the HON/HNO PES in the Jacobi coordinates with fixed O–H bond length at 1.83 a 0. (Lower panel) Contours of the PES of Guadagnini et al. (see Ref. 29). The energy zero is defined at N + OH dissociation limit and contours are spaced by 0.003 eV.

Image of FIG. 4.
FIG. 4.

Contours of the HON/HNO PES in the internal coordinates with optimized O–N bond length. The energy zero is defined at H + NO dissociation limit and contours are spaced by 0.2 eV. A, B, C, D, E, F, and G label the HON minimum, HNO minimum, isomerization saddle point, H–ON dissociation saddle point, H–NO dissociation saddle point, linear HON saddle point, and linear HNO saddle point, respectively. See Table I for detail.

Image of FIG. 5.
FIG. 5.

Energy diagram of the stationary points related to the reaction path N + OH → H + NO. Energies (in eV) are given relative to the products H + NO. The labels are corresponding to the stationary points in Fig. 4.

Image of FIG. 6.
FIG. 6.

Contour plots of six vibrational states of HNO (a 3 A″) in internal coordinates. Three vibrational quantum numbers (n 1, n 2, and n 3) represent the NH stretching, NO stretching, and HNO bending modes, respectively.

Image of FIG. 7.
FIG. 7.

Contour plots of six vibrational states of HON (a 3 A″) in internal coordinates. Three vibrational quantum numbers (n 1, n 2, and n 3) represent the OH stretching, ON stretching, and HON bending modes, respectively.

Image of FIG. 8.
FIG. 8.

Total reaction probabilities for the N + OH (υ i = 0, j i = 0) → H + NO reaction as a function of the collision energy at selected J values.

Image of FIG. 9.
FIG. 9.

Energy dependence of the calculated total ICS (upper panel) and comparison between calculated and experimental rate constants as a function of temperature (lower panel).

Tables

Generic image for table
Table I.

Geometries and relative energies for the stationary points located on the PES.

Generic image for table
Table II.

Calculated vibrational energy levels (in cm−1) of HNO and DNO and comparison with experimental band origins and other theoretical studies. The energy levels are relative to the zero-point energy.

Generic image for table
Table III.

Calculated vibrational energy levels (in cm−1) of HON and DON and comparison with experimental results and other theoretical studies. The energy levels are relative to the zero-point energy.

Generic image for table
Table IV.

Numerical parameters used for the reaction N(4 S) + OH(X 2Π) → H(2 S) + NO(X 2Π) in the wave packet calculations. (Atomic units used unless stated otherwise)

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/content/aip/journal/jcp/134/19/10.1063/1.3592375
2011-05-19
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A global ab initio potential energy surface for HNO (a3A″) and quantum mechanical studies of vibrational states and reaction dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/19/10.1063/1.3592375
10.1063/1.3592375
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