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First principles exploration of NiO and its ions NiO+ and NiO
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10.1063/1.4789416
/content/aip/journal/jcp/138/5/10.1063/1.4789416
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/5/10.1063/1.4789416

Figures

Image of FIG. 1.
FIG. 1.

State-averaged MRCI+Q/A5ζ adiabatic PECs and energy level diagram (inset) of 54 (=27 from the first + 27 from the second channel) bound states of NiO. The ordering of the states follows exactly that of Table III . The adiabatic separation of the blue (3D; 3d 94s 1) – red (3F; 3d 84s 2) channel is ∼600 cm−1. All energies are shifted by +1582 Eh.

Image of FIG. 2.
FIG. 2.

State-averaged MRCI+Q/A5ζ adiabatic PECs and energy level diagram (inset) of 20 bound states of NiO+ correlating to Ni+(a 2D) + O(3P) (14 states) and Ni+(a 4F) + O(3P) (6 states). The ordering of the states follows strictly that of Table V . Eight more PECs of repulsive character correlating to a 4F + 3P are also shown. All energies are shifted by +1581 Eh.

Image of FIG. 3.
FIG. 3.

State-averaged MRCI-L+Q/AA5ζ adiabatic PECs and energy level diagram (inset) of 10 bound states of NiO. The ordering follows that of Table VIII . All energies are shifted by +1582 Eh.

Tables

Generic image for table
Table I.

Experimental results from the literature for the ground and excited states of 58Ni16O. Dissociation energies (D0), bond distances re (Å), harmonic frequencies ω e (cm−1), and excitation energies T0 (cm−1).

Generic image for table
Table II.

Total energies E (Eh), bond distances re (Å), dissociation energies De (kcal/mol), harmonic frequencies, and anharmonicity corrections ω e, ω exe (cm−1), rotational-vibrational coupling constants α e × 103 (cm−1), and dipole moments μ (D) of the X 3Σ of 58Ni16O at various levels of theory.

Generic image for table
Table III.

Total energies E (Eh), bond distances re (Å), harmonic frequencies and anharmonicity corrections ω e, ω exe (cm−1), rotational-vibrational coupling constants α e × 103 (cm−1), dipole moments μ (D), Mulliken charges on Ni, qNi, and energy separations Te (cm−1) of 54 states of 58Ni16O at the MRCI+Q/A5ζ-state average level of theory. Experimental values are included for direct comparison.

Generic image for table
Table IV.

Total energies E (Eh), bond distances re (Å), dissociation energies De (kcal/mol), harmonic frequencies and anharmonicity corrections ω e, ω exe (cm−1), and rotational-vibrational coupling constants α e × 103 (cm−1) of the X 4Σ of 58Ni16O+ at various levels of theory.

Generic image for table
Table V.

MRCI+Q/A5ζ−SA total energies E (Eh), bond distances re (Å), dissociation energies De (kcal mol−1), harmonic frequencies and anharmonicity corrections ω e, ω exe (cm−1), rotational-vibrational coupling constants α e × 103 (cm−1), Mulliken charges on Ni, qNi, and energy separations Te (cm−1) of 58Ni16O+. In parentheses, theoretical results from the literature are given. a

Generic image for table
Table VI.

Experimental results from the literature for the ground and excited states of 58Ni16O. Bond distances re (Å), harmonic frequencies ω e (cm−1), excitation energies Te (cm−1), and electron affinities EA (eV).

Generic image for table
Table VII.

Total energies E (Eh), bond distances re (Å), dissociation energies De (kcal mol−1), harmonic frequencies and anharmonicity corrections ω e, ω exe (cm−1), rotational-vibrational coupling constants α e × 103 (cm−1) energy separations Te (cm−1) for the 4Σ and 2Π states of 58Ni16O in various methods.

Generic image for table
Table VIII.

MRCI-L+Q/AA5ζ total energies E (Eh), bond distances re (Å), harmonic frequencies and anharmonicity corrections ω e, ω exe (cm−1), rotational-vibrational coupling constants α e × 103 (cm−1), Mulliken charges on Ni, qNi, and energy separations Te (cm−1) of 58Ni16O.

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/content/aip/journal/jcp/138/5/10.1063/1.4789416
2013-02-06
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First principles exploration of NiO and its ions NiO+ and NiO−
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/5/10.1063/1.4789416
10.1063/1.4789416
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