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and in the gas phase: An experimental and computational study
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10.1063/1.2065207
/content/aip/journal/jcp/123/16/10.1063/1.2065207
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/16/10.1063/1.2065207

Figures

Image of FIG. 1.
FIG. 1.

Peak profile of the 64 fragment, from the metastable decomposition of the ion into and CO.

Image of FIG. 2.
FIG. 2.

CAD mass spectra of the ion recorded in (a) second FFR, , and (b) TOF sector, , (c) TOF sector, , from reionization of neutral (the parent ion is included).

Image of FIG. 3.
FIG. 3.

B3LYP-optimized geometries of the stationary points localized on the potential-energy surface of . B3LYP [; CCSD(T)/aug-cc-pVTZ] relative energies at are shown. Bond lengths are in angstroms, angles in degrees, energies in .

Image of FIG. 4.
FIG. 4.

Energy profile [, , CCSD(T)/aug-cc-pVTZ values] relevant to the doublet ions.

Image of FIG. 5.
FIG. 5.

NR spectra of the ion recorded at (a) and (b) collision energy. Neutralizing and reionizing gases: (a) and , 80% and (b) Xe and Ar, 80% . The inset shows the NR spectrum of , displaying the recovery peak at 93.

Image of FIG. 6.
FIG. 6.

B3LYP-optimized geometries of the stationary points localized on the potential-energy surface of singlet . B3LYP [; CCSD(T)/aug-cc-pVTZ] relative energies at are shown. Bond lengths are in angstroms, angles in degree, energies in .

Image of FIG. 7.
FIG. 7.

Energy profile [, , CCSD(T)/aug-cc-pVTZ values] relevant to the singlet .

Image of FIG. 8.
FIG. 8.

B3LYP-optimized geometries of the stationary points localized on the potential-energy surface of triplet . B3LYP [; CCSD(T)/aug-cc-pVTZ] relative energies at with respect to the singlet are shown. Bond lengths are in angstroms, angles in degrees, energies in .

Image of FIG. 9.
FIG. 9.

Partial energy profile [, , CCSD(T)/aug-cc-pVTZ values] relevant to the triplet . For the sake of simplicity the trans-SCSO is not reported.

Tables

Generic image for table
Table I.

Energy changes and barrier heights computed at the , , and CCSD(T)/aug-cc-pVTZ levels of theory for selected dissociation and isomerization processes of .

Generic image for table
Table II.

Total energies and vibrational frequencies (intensities) of the species. Energies in hartree, frequencies in , intensities in km/mol.

Generic image for table
Table III.

Energy changes and barrier heights computed at the , , and CCSD(T)/aug-cc-pVTZ levels of theory for selected dissociation and isomerization processes of singlet and triplet .

Generic image for table
Table IV.

Total energies and vibrational frequencies (intensities) of the singlet and triplet species. Energies in hartree, frequencies in , intensities in km/mol.

Generic image for table
Table V.

Vertical excitation energies .

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/content/aip/journal/jcp/123/16/10.1063/1.2065207
2005-10-25
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: CS2O+ and CS2O in the gas phase: An experimental and computational study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/16/10.1063/1.2065207
10.1063/1.2065207
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