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Ab initio calculations on low-lying electronic states of and Franck-Condon simulation of its photodetachment spectrum
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10.1063/1.2768355
/content/aip/journal/jcp/127/9/10.1063/1.2768355
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/9/10.1063/1.2768355

Figures

Image of FIG. 1.
FIG. 1.

The photodetachment spectrum of in the electron affinity (EA in eV) region simulated with Gaussian vibrational bands with full width at half maximum (FWHM) of . The band (bottom), band (middle), and band (top); for the relative intensity of the axis, the vibrational component with the maximum intensity is set to 100 arbitrary units (the same for other figures; see text).

Tables

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Table I.

Basis sets used for Sb.

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Table II.

The ranges of bond lengths [ in Å] and bond angles [ in deg], the number of points of the CASSCF/MRCI/ECP46MWḆaug-cc-pVQZ, aug-cc-pVQZ (for Sb, O, respectively) energy scans, which were used for the fitting of the potential energy functions (PEFs) of the state of and the , , and states of , and the maximum vibrational quantum numbers of the symmetric stretching and bending modes of the harmonic basis used in the variational calculations of the anharmonic vibrational wave functions of each electronic state and the restrictions of the maximum values of .

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Table III.

Computed vertical excitation energies [from the state [at the CCSD(T)/B optimized geometry of the state]; in kcal/mole], major electronic configurations, and the corresponding computed CI coefficients in the MRCI wave functions of some low-lying singlet and triplet states of obtained from CASSCF/MRCI/B calculations (see text).

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Table IV.

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

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Table V.

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

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Table VI.

Computed electron affinities (EAs) and vertical electron detachment energies (VDEs) of the first three photodetachment bands (in eV) to the , , and states of from the state of , obtained at different levels of calculations.

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Table VII.

Computed relative electronic energies [, vertical excitation energies in kcal/mole (eV)] of low-lying doublet and quartet states of without [computed using the method with basis set B at the optimized geometry of the state of (from Ref. 6)] and with spin-orbit (SO) interaction [using the ḆSO basis set (see Table I) and the SO pseudopotential ECP46MDF ECP; see text].

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/content/aip/journal/jcp/127/9/10.1063/1.2768355
2007-09-06
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio calculations on low-lying electronic states of SbO2− and Franck-Condon simulation of its photodetachment spectrum
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/9/10.1063/1.2768355
10.1063/1.2768355
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