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Hirshfeld density partitioning technique: A first application to the transition metal compounds, HScO, TiO, VO
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10.1063/1.4803478
/content/aip/journal/jcp/138/18/10.1063/1.4803478
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4803478

Figures

Image of FIG. 1.
FIG. 1.

Hirshfeld-I charges on Sc (q), O (q), and H (q) as a function of the number of iterations performed. Circles correspond to Sc(D) and triangles to Sc(F).

Image of FIG. 2.
FIG. 2.

The norm of the total dipole moment due to the induced dipoles on the atoms (μ) and due to the charges localized on all three atoms (μ). Circles correspond to Sc(D) and triangles to Sc(F).

Image of FIG. 3.
FIG. 3.

Hirshfeld-I charges on V for the VO molecule with respect to the V–O distance. Circles and solid lines correspond to the Σ state, while triangles and dashed lines correspond to Σ. The red color applies to V (D) and V (D), the blue one to V (F) and V (D), the green one to V (D) and V (F), the brown one to V (F) and V (F), and the black one to the Mulliken population analysis.

Image of FIG. 4.
FIG. 4.

Hirshfeld-I charges on Ti for the TiO molecule with respect to the Ti–O distance. Circles and solid lines correspond to the Δ state, and triangles and dashed lines to Δ. The blue color applies to Ti (F) and Ti (F), the red one to Ti (F) and Ti (F), and the black one to the Mulliken population analysis.

Image of FIG. 5.
FIG. 5.

Hirshfeld-I dipoles localized on Ti (red color), localized on O (blue color), caused by the TiO charges (green color), and total (black color) with respect to the Ti–O distance, for the Δ (circles and solid lines) and Δ (triangles and dashed lines) states.

Tables

Generic image for table
Table I.

Converged Hirshfeld-I charges on Sc (q), O (q), and H (q), induced dipole moments μ and μ on Sc, O, and H, dipole moments due to all three charges ( and ), and total dipole moments (a.u.).

Generic image for table
Table II.

Total charge on the metal M (q, M = Ti, V), populations, and local dipole moments as allotted in the different symmetry components for the ground and first excited states of TiO and VO.

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/content/aip/journal/jcp/138/18/10.1063/1.4803478
2013-05-08
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hirshfeld density partitioning technique: A first application to the transition metal compounds, HScO, TiO, VO
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/18/10.1063/1.4803478
10.1063/1.4803478
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