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On the electronic structure of the low lying electronic states of vanadium trioxide
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10.1063/1.4813232
/content/aip/journal/jcp/139/4/10.1063/1.4813232
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/4/10.1063/1.4813232

Figures

Image of FIG. 1.
FIG. 1.

(a) From left to right, HOMO, HOMO-1, HOMO-2, HOMO-3 of the anion at .(b) From left to right, SOMOs of the ground state wave function at and for the first excited state wave function at , , and . Each state's point group symmetry, bond lengths and bond angles are given.

Image of FIG. 2.
FIG. 2.

and vectors at (a) and (b) . Each vector has a top (left) and a side (right) view.

Image of FIG. 3.
FIG. 3.

Calculated MRCI potential energy surfaces along the out-of-plane bending mode for the ′, ′, and ″ electronic states. The origin is . The out-of-plane angle (θ) is in degrees. The ′ surface (blue and green lines) depicts both the D and C conical intersections.

Image of FIG. 4.
FIG. 4.

The vicinity of displaced along its -direction. The magnitude of displacement is indicated by changes in the V-O bond length. The conical intersection is at R(V-O) = 1.628 Å. Displacements take the C point to C points.

Image of FIG. 5.
FIG. 5.

The vicinity of displaced along its -direction. The magnitude of displacement is indicated by changes in the V-O bond length. The conical intersection is at R(V-O) = 1.627 Å. Displacements take the D point to C points.

Image of FIG. 6.
FIG. 6.

Linear interpolation path connecting the D conical intersection, , and a C ground state saddle point, , defined in Table II . Some geometry measurements (bond lengths and angles) are shown for the conical intersection and the ground state saddle point.

Tables

Generic image for table
Table I.

Comparison of expansion at the D ground state saddle point. The number of CSFs is given in C symmetry, and the total number of CSFs is the sum of A′ and A′′ CSFs. Relative energy is the energy difference between the ground state and the state of interest.

Generic image for table
Table II.

Anion minimum and critical points for the lowest three electronic states of neutral are reported. Bond lengths are in Å, and the bond angles are in degrees. Energy (cm) is relative to ( ). Energy of optimized state is in bold italic typeface. Here, is the minimum geometry of state . The symmetry of the optimized state is denoted below the symbol . is a saddle point of state , and is the geometry at the minimum energy crossing (mex) of states and . Results from Ref. are in parenthesis.

Generic image for table
Table III.

Harmonic vibrational frequencies (cm) of VO and VO . The D symmetry designations are applicable to and only.

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/content/aip/journal/jcp/139/4/10.1063/1.4813232
2013-07-23
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the electronic structure of the low lying electronic states of vanadium trioxide
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/4/10.1063/1.4813232
10.1063/1.4813232
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