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Ab initio calculations on and low-lying cationic states of : Franck-Condon simulation of the UV photoelectron spectrum of
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10.1063/1.2202734
/content/aip/journal/jcp/125/10/10.1063/1.2202734
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/10/10.1063/1.2202734

Figures

Image of FIG. 1.
FIG. 1.

The first band arising from the ionization in the experimental He I photoelectron spectrum of from (a) Ref. 8 and (b) Ref. 9, and (c) the corresponding simulated spectrum employing the geometries of the state of and the states of obtained from the ab initio potential energy functions (see text), the best theoretical value (see Table III), a Boltzmann distribution of the low-lying vibrational levels of the state of with a vibrational temperature of (see text) and a FWHM of for each vibrational component.

Image of FIG. 2.
FIG. 2.

The simulated first PE band arising from the ionization with a FWHM of [see also figure caption of Fig. 1(c)], and bar diagrams showing the computed FCFs and vibrational designations of some major vibrational progressions contributing to the PE band.

Image of FIG. 3.
FIG. 3.

(a) The experimental He I photoelectron spectrum of in the region (from Ref. 9; see text), and the simulated ionizations 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 (see Figs. 4–6, and also text for details)

Image of FIG. 4.
FIG. 4.

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

Image of FIG. 6.
FIG. 6.

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

Tables

Generic image for table
Table I.

The ranges of bond length [ in angstrom] and bond angle [ in degree], and the number of points employed in the energy scans, which were used for the fitting of the potential energy functions (PEFs) of the different electronic states of and its cation, 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.

Generic image for table
Table II.

potential energy functions (PEFs) of the state of and the , , , and states of (’s are the coefficients of the polynomials used for the PEFs [Eq. (1)]; see text).

Generic image for table
Table III.

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

Generic image for table
Table IV.

Computed minimum-energy geometrical parameters (in angstrom and degree) and vibrational frequencies (foundamental frequencies in []; maximum uncertainties in (); ) of the state of obtained at different levels of calculation from the present study (see text) and available calculated and experimental values.

Generic image for table
Table V.

Computed minimum-energy geometrical parameters (in angstrom and degree) and vibrational frequencies (fundamental frequencies in []; maximum uncertainties in (); ) of some low-lying states of obtained at different levels of calculation (see text).

Generic image for table
Table VI.

Computed vertical ionization energies (in eV) of some low-lying cationic states of obtained at the CASSCF/MRCl and RCCSD(T) levels of calculation, using the basis set, at the RCCSD(T) minimum-energy geometry of the state of using the same basis set.

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/content/aip/journal/jcp/125/10/10.1063/1.2202734
2006-09-08
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio calculations on SCl2 and low-lying cationic states of SCl2+: Franck-Condon simulation of the UV photoelectron spectrum of SCl2
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/10/10.1063/1.2202734
10.1063/1.2202734
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