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Density functional theory and multireference configuration interaction studies on low-lying excited states of
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10.1063/1.2429062
/content/aip/journal/jcp/126/3/10.1063/1.2429062
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/3/10.1063/1.2429062

Figures

Image of FIG. 1.
FIG. 1.

Energies of low-lying singlet states of as function of bond angle at optimized Ti–O distances.

Image of FIG. 2.
FIG. 2.

Energies of low-lying triplet states of as function of bond angle at optimized Ti–O distances.

Tables

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Table I.

DFT optimized geometries (Å and deg) and adiabatic excitation energies (eV) of lowest singlet, triplet, and quintet states of .

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Table II.

Leading atomic orbitals of valence molecular orbitals in a.

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Table III.

Vibrational frequencies and IR intensities (km/mol; in square brackets) for DFT (BPW91) optimized geometries of .

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Table IV.

Linearization energies (eV) of lowest singlet and triplet states of (BPW91 results).

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Table V.

MRCI vertical excitation energies (eV) for singlet and triplet states of . Oscillator strengths for singlet states. Calculated at the ground state geometry of and 112°.

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Table VI.

Properties of and . Ionization potentials (IP)a and electron affinities (EAs)b of . BPW91 results, with B3PW91 energies given in parentheses.

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Table VII.

Adiabatic and vertical excitation energies (eV) of the and states of , calculated by DFT (BPW91) and MRCI methods.

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/content/aip/journal/jcp/126/3/10.1063/1.2429062
2007-01-19
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional theory and multireference configuration interaction studies on low-lying excited states of TiO2
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/3/10.1063/1.2429062
10.1063/1.2429062
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