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Ab initio ground and excited state potential energy surfaces for NO–Kr complex and dynamics of Kr solids with NO impurity
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10.1063/1.2715947
/content/aip/journal/jcp/126/13/10.1063/1.2715947
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/13/10.1063/1.2715947

Figures

Image of FIG. 1.
FIG. 1.

Contour plots of the and PESs. (a) For contour intervals are at and for energies from . (b) for contour intervals are at and for energies from . The N–O distance is fixed at .

Image of FIG. 2.
FIG. 2.

Potential energy curves for the excited state ( complex), calculated using the multireference singles and doubles configuration interaction method. Ab initio results are indicated by open symbols, where the shape indicates the direction. Full lines correspond to interpolations with splines. The thick line represents the Born-Mayer potential fit (see Table IV) to the isotropic part taken from the Legendre polynomial expansion of the PES.

Image of FIG. 3.
FIG. 3.

Potential energy curves for the ground state [ complex], calculated using the spin-restricted coupled cluster method. Ab initio results are indicated by open symbols, where the shape indicates the direction. Full lines are for parametrized potential curves . The thick line represents the LJ potential fit (see Table IV) to the isotropic part taken from the Legendre polynomial expansion of the PES.

Image of FIG. 4.
FIG. 4.

Radial distribution function of the NO-doped Kr crystal (a) in the excited and (b) ground states, respectively. Results are shown for three sets of potentials: (1) isotropic ab initio potentials (symmetric part in a Legendre polynomial expansion of the PESs) (solid line), (2) anisotropic ab initio potentials [NO molecule direction fixed during the dynamics and considered as a point (at its center of mass)] (dash dot line), and (3) potentials from Ref. 36 (for excited state) and from Ref. 31 (for ground state) (dot line).

Image of FIG. 5.
FIG. 5.

Average of 100 individual trajectories of the first shell radius. Results are shown for three sets of potentials: (1) anisotropic ab initio potentials [NO molecule direction fixed during the dynamics and considered as a point (at its center of mass)] (dash line), (2) isotropic ab initio potentials (isotropic part in a Legendre polynomial expansion of the PESs) (dot line), and (3) potentials from Ref. 36 (solid line).

Image of FIG. 6.
FIG. 6.

Potential energy curves for the Kr–NO isotropic potentials (isotropic part in a Legendre polynomial expansion of the PESs) in the excited state (panel a, dot-dashed line) and in the ground state (panel b, dot line) in comparison with potentials from Ref. 36 (panel a, dash line) and potentials from Ref. 31 (panel b, solid line).

Tables

Generic image for table
Table I.

Interaction energies for the ground state obtained with the spin-restricted coupled cluster method for Kr at , 45°, 90°, 135°, and 180°, fixed at .

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Table II.

Interaction energies for the excited state obtained with the multireference singles and doubles configuration interaction method for Kr at , 45°, 90°, 135°, and 180°, fixed at .

Generic image for table
Table III.

Parameters for the , potential [Eq. (3)] for the complex. Distances are in Å and energies in .

Generic image for table
Table IV.

Lennard-Jones parameters for the interaction and Born-Mayer parameters for interaction, both fitted to the isotropic part of (from the Legendre polynomial expansion) for each case.

Generic image for table
Table V.

Spectroscopic energy results from the simulations. Results are shown for three sets of potentials: (1) anisotropic ab initio potentials [NO molecule direction fixed during the dynamics and considered as a point (at its center of mass)], (2) isotropic ab initio potentials (isotropic part in the Legendre polynomial expansion of the PESs), and (3) potentials from Ref. 36 along with experimental values.

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2007-04-06
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio ground and excited state potential energy surfaces for NO–Kr complex and dynamics of Kr solids with NO impurity
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/13/10.1063/1.2715947
10.1063/1.2715947
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