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An ab initio study on the ground and low-lying doublet electronic states of
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10.1063/1.2335445
/content/aip/journal/jcp/125/6/10.1063/1.2335445
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/6/10.1063/1.2335445
View: Tables

Tables

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Table I.

Basis sets used for Sb.

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Table II.

The optimized geometrical parameters ( in Å and in deg), computed harmonic vibrational frequencies (’s in ), and relative electronic energies ( in kcal/mole) of some low-lying electronic states of obtained at different levels of calculation. (For basis sets used, see Table I).

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Table III.

The optimized geometrical parameters ( in Å and in deg) and relative electronic energies ( in kcal/mole) of some low-lying electronic states of obtained at higher levels of calculation. [See Table I for the basis set and frozen core used and the electrons included in the correlated calculations. Note that with basis set B, the electrons of Sb are accounted for by the ECP46MWB ECP and hence are not included in the numbering of the occupied molecular orbitals. However, with the basis sets C, D, and E, the electrons of Sb are included in the Hartree-Fock calculations and hence are included in the numbering of the occupied molecular orbitals. The major configurations, the calculated CI coefficient of the major configuration and the sum of the squares of the CI coefficients of the reference configurations obtained from the MRCI calculations, and the computed diagnostics from the RCCSD(T) calculations are given in the first column for calculations, and RCCSD(T)/D and RCCSD(T)/E calculations, respectively.]

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Table IV.

Computed vertical excitation energies ( in kcal/mole) and transition dipole moment [TDM (the computed transition dipole moment matrix element: ⟨excited state∣DMX, , or [dipole moment in the , , or direction (under TDM in parentheses)]∣ground state⟩) in Debye] of some low-lying doublet states of from the state (the CASSCF averaged-state calculations of the low-lying excited states of were carried out at the optimized geometry of the state) by four-states [the four states are the lowest state of symmetry belonging to each irreducible representation of the symmetry point group (including the state)] and eight-states [the eight states are the lowest two states of symmetry belonging to each irreducible representation of the symmetry point group (including the state)] averaged-state CASSCF calculation employing basis set B1 (see Table I).

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Table V.

Computed vertical excitation energies ( in kcal/mole) of some low-lying doublet states (see Table IV for the main configurations of the electronic states) of from the state obtained at higher levels of calculation. [Calculations were carried out at the corresponding or RCCSD(T) optimized geometries of the state of . With basis B, the CASSCF/MRCI calculations have considered two roots for the state symmetries of , , , and . With basis C, only the lowest state was considered.]

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Table VI.

A summary of some available geometrical parameters (in Å and deg) and vibrational frequencies (bending, symmetrical stretching, and asymmetrical stretching, in ) of the state of the dioxides of group VA elements, and available values (in kcal/mole) of the state of these dioxides.

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/content/aip/journal/jcp/125/6/10.1063/1.2335445
2006-08-11
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An ab initio study on the ground and low-lying doublet electronic states of SbO2
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/6/10.1063/1.2335445
10.1063/1.2335445
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