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Full-dimensional analytical ab initio potential energy surface of the ground state of HOI
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10.1063/1.3615545
/content/aip/journal/jcp/135/4/10.1063/1.3615545
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/4/10.1063/1.3615545

Figures

Image of FIG. 1.
FIG. 1.

Equipotential contour plot of the fitted [H, O, I] PES for θHOI = 104.7°. The zero of energy is the global minimum, and the contour increments are 5 kcal mol−1.

Image of FIG. 2.
FIG. 2.

Equipotential contour plot of the fitted [H, O, I] PES for θHOI = 180°. The zero of energy is the global minimum, and the contour increments are 5 kcal mol−1.

Image of FIG. 3.
FIG. 3.

Equipotential contour plot of the fitted [H, O, I] PES for θHOI = 40°. The zero of energy is the global minimum, and the contour increments are 5 kcal mol−1.

Image of FIG. 4.
FIG. 4.

Equipotential contour plot of the fitted [H, O, I] PES for r IO = 1.97 Å. The zero of energy is the global minimum, and the contour increments are 5 kcal mol−1.

Image of FIG. 5.
FIG. 5.

Equipotential contour plot of the fitted [H, O, I] PES for r HO = 0.96 Å. The zero of energy is the global minimum, and the contour increments are 5 kcal mol−1.

Tables

Generic image for table
Table I.

Properties of the fitted (non-adjusted) CASPT2/ANO-RCC-VQZP potential energy surface. Energies in kcal mol−1, distances in Å.

Generic image for table
Table II.

Energies in cm−1 for selected vibrational states of HOI, using the adjusted PES.

Generic image for table
Table III.

Dunham parameters (in cm−1) for HOI, using the adjusted PES.

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/content/aip/journal/jcp/135/4/10.1063/1.3615545
2011-07-26
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Full-dimensional analytical ab initio potential energy surface of the ground state of HOI
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/4/10.1063/1.3615545
10.1063/1.3615545
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