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Ab initio calculations on and its low-lying cationic states: Anharmonic Franck-Condon simulation of the uv photoelectron spectrum of
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10.1063/1.2227380
/content/aip/journal/jcp/125/10/10.1063/1.2227380
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/10/10.1063/1.2227380

Figures

Image of FIG. 1.
FIG. 1.

(a) The first band in the experimental photoelectron spectrum of (Ref. 20) and (b) the corresponding simulated spectrum employing the geometries of the state of and the states of obtained from the ab initio potential energy functions, the best theoretical (see Table V) value, a Boltzmann distribution of the low-lying vibrational levels of state of with a vibrational temperature of , and a FWHM of for each vibrational component; the bar diagrams underneath the simulated spectrum show the computed FCFs and vibrational designations of the major vibrational progressions contributing to the PE band.

Image of FIG. 2.
FIG. 2.

(a) The experimental photoelectron spectrum of in the region (Ref. 20) and the simulated ionization from the state of to the (b) , (c) , and (d) states of , a FWHM of for each vibrational component has been used in the simulated spectra.

Image of FIG. 3.
FIG. 3.

The simulated spectrum of the ionization employing the corresponding geometries obtained from the ab initio potential energy functions, the best theoretical (see Table V) value, a Boltzmann distribution for the low-lying vibrational levels of state of with a vibrational temperature of , and a FWHM of for each vibrational component; the bar diagrams underneath the simulated spectrum show the computed FCFs and vibrational designations of the major vibrational progressions contributing to the PE band.

Image of FIG. 4.
FIG. 4.

The simulated spectrum of the ionization employing the corresponding geometries obtained from the ab initio potential energy functions, the best theoretical (see Table V) value, a Boltzmann distribution for the low-lying vibrational levels of the state of with a vibrational temperature of , and a FWHM of for each vibrational component; the bar diagrams underneath the simulated spectrum show the computed FCFs and vibrational designations of the major vibrational progressions contributing to the PE band.

Image of FIG. 5.
FIG. 5.

The simulated spectrum of the ionization employing the corresponding geometries obtained from the ab initio potential energy functions, the best theoretical (see Table V) value, a Boltzmann distribution for the low-lying vibrational levels of the state of with a vibrational temperature of , and a FWHM of for each vibrational component; the bar diagrams underneath the simulated spectrum show the computed FCFs and vibrational designations of the major vibrational progressions contributing to the PE band.

Tables

Generic image for table
Table I.

The ranges of bond lengths [ in Å] and bond angles [ in deg], the number of points employed in the (for S,F) energy scans, which were used for the fitting of the potential energy functions (PEFs) of the different electronic states of and its cation, 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 .

Generic image for table
Table II.

for (S,F) potential energy functions (PEFs) of the state of and the , , , and states of ( are the coefficients of the polynomials used for the PEFs [Eq. (1)]).

Generic image for table
Table III.

Computed minimum-energy geometrical parameters (in Å and deg) and vibrational frequencies (fundamental frequencies in parentheses; ) of the state of obtained at different levels of calculation.

Generic image for table
Table IV.

Computed minimum-energy geometrical parameters (in Å and deg) and vibrational frequencies (fundamental frequencies in parentheses; ) of some low-lying states of obtained at different levels of calculation.

Generic image for table
Table V.

Computed adiabatic (AIE) and vertical (VIE) ionization energies (in eV) of some lo-lying cationic states of obtained at different levels of calculation.

Generic image for table
Table VI.

Computed vertical (VIE) ionization energies (in eV) of some low-lying cationic states of obtained at different levels of calculation using the (aug-cc-pVQZ basis sets for S (F) at the RCCSD(T) minimum-energy geometry of the state of using the same basis set.

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/content/aip/journal/jcp/125/10/10.1063/1.2227380
2006-09-08
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio calculations on SF2 and its low-lying cationic states: Anharmonic Franck-Condon simulation of the uv photoelectron spectrum of SF2
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/10/10.1063/1.2227380
10.1063/1.2227380
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