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Theoretical study of the electronic states of
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10.1063/1.3103252
/content/aip/journal/jcp/130/15/10.1063/1.3103252
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/15/10.1063/1.3103252

Figures

Image of FIG. 1.
FIG. 1.

Low-lying states of centrosymmetric linear , computed by the RASPT2(21,17)-D method.

Image of FIG. 2.
FIG. 2.

Low-lying states of centrosymmetric linear , computed by the RASPT2(21,17)-D method.

Image of FIG. 3.
FIG. 3.

The relationship between the vertical excitation energy of and the energy gap. The geometry of the state is adopted.

Tables

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Table I.

Relationship between the atomic and molecular states of centrosymmetric linear .

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Table II.

Term energies of the low-lying states of Cu, , and computed by CASPT2. The total energy of is −197.149 778 a.u.

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Table III.

Vertical excitation energies (in ) of the low-lying states of linear relative to the ground state , computed at the centrosymmetric linear structure with .

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Table IV.

Vertical excitation energies of the HCT states (cf. groups III and IV in Table I) relative to the ground state , computed at . The first and second lines correspond to RASPT2(21,17)-D and RASPT2(21,15)-F methods, respectively. See the text. Because of convergence problems, some higher states cannot be computed by RASPT2(21,17)-D .

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Table V.

Adiabatic excitation energies (, in ) of the low-lying states of relative to the ground state .

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Table VI.

Bond distances (in Å), bond angles (for only, in degrees) and rotational constants (in ) of the low-lying states of .

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Table VII.

Harmonic vibrational frequencies (in ) of the low-lying states of .

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Table VIII.

Spectroscopic constants of the low-lying states of centrosymmetric linear . The theoretical values are computed by RASPT2(21,17)-D .

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/content/aip/journal/jcp/130/15/10.1063/1.3103252
2009-04-21
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical study of the electronic states of CuCl2
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/15/10.1063/1.3103252
10.1063/1.3103252
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