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Ab initio calculations on and Franck-Condon factor simulations of its and absorption and single-vibronic-level emission spectra
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10.1063/1.2749508
/content/aip/journal/jcp/127/2/10.1063/1.2749508
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/2/10.1063/1.2749508

Figures

Image of FIG. 1.
FIG. 1.

Simulated absorption spectra of with a value of , a FWHM of for each vibrational component, and vibrational temperatures of (a) 60 (bottom trace) and (b) (top trace); see text for details.

Image of FIG. 2.
FIG. 2.

Simulated absorption spectra of with a value of , a FWHM of for each vibrational component, and vibrational temperatures of (a) 60 (bottom trace) and (b) (top trace); see text for details.

Image of FIG. 3.
FIG. 3.

The simulated SVL emission spectrum of , resulting from an excitation energy of from the level, with a FWHM of for each vibrational component; the computed Franck-Condon factors of some major vibrational progressions are shown as bar diagrams above the simulated SVL emission spectrum (see text for details).

Image of FIG. 4.
FIG. 4.

The simulated SVL emission spectrum of resulting from an excitation energy of from the level with a FWHM of for each vibrational component; the computed Franck-Condon factors of some major vibrational progressions are shown as bar diagrams above the simulated SVL emission spectrum (see text for details).

Image of FIG. 5.
FIG. 5.

Simulated SVL emission spectra of with a FWHM of for each vibrational component: (a) the emission resulting from an excitation energy of from the level (top trace) and (b) the emission resulting from an excitation energy of from the level (bottom trace); see text for details.

Tables

Generic image for table
Table I.

Basis sets used for Sn and Cl.

Generic image for table
Table II.

The ranges of bond lengths [ in Å] and bond angles [ in °], and the number of points of the RCCSD(T)/B and CASSCF/MRCI/A energy scans, which were used for the fitting of the potential energy functions (PEFs) of 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 ; see text, and Refs. 42 and 45 for details.

Generic image for table
Table III.

Computed relative electronic (, vertical excitation) energies in eV of low-lying singlet and triplet states of obtained at different levels of calculation (the and CASSCF/MRCI/A calculations were carried out at the RCCSD(T)/A optimized geometry of the state of , while the CASSCF/MRCI/B and RCCSD(T)/B calculations were carried out at the RCCSD(T)/B optimized geometry of the state of ) (see Table I for the basis sets used).

Generic image for table
Table IV.

The optimized geometrical parameters ( in Å and in °), computed relative electronic energies ( in eV; relative to the state) of some low-lying excited singlet and triplet states of obtained at different levels of calculation, computed diagnostics [from RCCSD(T) calculations], and CI coefficients of the main configuration (’s from MRCI calculations).

Generic image for table
Table V.

The optimized geometrical parameters ( in Å and in °) and computed harmonic vibrational frequencies (’s; fundamental frequencies in square brackets; in ) of the state of obtained at the different levels of calculation, those from previous calculations (relatively higher levels only; see text), and available experimental values.

Generic image for table
Table VI.

The optimized geometrical parameters ( in Å and in °), computed harmonic vibrational frequencies (’s in and fundamental frequencies in square brackets), and relative electronic energies, , in eV of the and states of obtained at different levels of calculation and from previous computational (relatively higher levels only; see test) and experimental studies.

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/content/aip/journal/jcp/127/2/10.1063/1.2749508
2007-07-13
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio calculations on SnCl2 and Franck-Condon factor simulations of its ã-X̃ and B̃-X̃ absorption and single-vibronic-level emission spectra
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/2/10.1063/1.2749508
10.1063/1.2749508
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