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Low-lying quartet electronic states of nitrogen dioxide
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10.1063/1.2780149
/content/aip/journal/jcp/127/17/10.1063/1.2780149
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2780149

Figures

Image of FIG. 1.
FIG. 1.

(Color) The potential energy surfaces of the ground and four low-lying quartet electronic states of reported as a function of the ONO bond angle at the full valence cc-pVTZ/CASSCF level of theory. Relative energy in the axis (in kcal/mol) is determined with respect to the total energy of the state.

Image of FIG. 2.
FIG. 2.

Predicted geometries of the ground electronic state of . Bond distances are in Å and angles in degrees.

Image of FIG. 3.
FIG. 3.

Predicted geometries of the lowest quartet state of . Bond distances are in Å and angles in degrees.

Image of FIG. 4.
FIG. 4.

Predicted geometries of the state of . Bond distances are in Å and angles in degrees.

Image of FIG. 5.
FIG. 5.

Predicted geometries of the state of . Bond distances are in Å and angles in degrees.

Image of FIG. 6.
FIG. 6.

Predicted geometries of the state of . Bond distances are in Å and angles in degrees.

Tables

Generic image for table
Table I.

Theoretical predictions of the total energy (in hartree), dipole moment (in Debye), harmonic vibrational frequencies (in ), and zero-point vibrational energy (ZPVE in kcal/mol) for the ground electronic state of .

Generic image for table
Table II.

Theoretical predictions of the total energy (in hartree), dipole moment (in Debye), harmonic vibrational frequencies (in ), and zero point vibrational energy (ZPVE in kcal/mol) of the state of .

Generic image for table
Table III.

Theoretical predictions of the total energy (in hartree), dipole moment (in Debye), harmonic vibrational frequencies , and zero-point vibrational energies (ZPVE in kcal/mol) for the state of .

Generic image for table
Table IV.

Theoretical prediction of the total energy (in hartree), dipole moment (in Debye), and harmonic vibrational frequencies (in ) for the state of .

Generic image for table
Table V.

Theoretical predictions of the total energy (hartree), bond lengths (Å), bond angle (degrees), harmonic vibrational frequencies , and zero-point vibrational energy (ZPVE in kcal/mol) for the state of .

Generic image for table
Table VI.

Adiabatic excitation energies (in kcal/mol and eV) of the low-lying quartet electronic states relative to the ground state of .

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/content/aip/journal/jcp/127/17/10.1063/1.2780149
2007-11-02
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Low-lying quartet electronic states of nitrogen dioxide
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2780149
10.1063/1.2780149
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