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An ab initio study of the low-lying electronic states of
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10.1063/1.2222367
/content/aip/journal/jcp/125/8/10.1063/1.2222367
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/8/10.1063/1.2222367

Figures

Image of FIG. 1.
FIG. 1.

Potential energy curves at the level of theory for the low-lying (a) singlet and (b) triplet states of . The remaining bond length and the valence angle are fixed at and , respectively.

Image of FIG. 2.
FIG. 2.

Potential energy curves at the level of theory for low-lying (a) singlet and (b) triplet states of . The remaining bond length and the valence angle are fixed at and , respectively.

Image of FIG. 3.
FIG. 3.

bending potential energy curves for the low-lying singlet electronic states of . The bond lengths are fixed at .

Tables

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Table I.

Calculated CCSD(T) equilibrium structures compared to experiment.

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Table II.

Calculated spectroscopic constants of the low-lying electronic states of compared to experiment. Only valence electrons have been correlated.

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Table III.

Calculated relative energetics at the CCSD(T) level of theory for and . The final best estimates are given by and correspond to the DKH relativistic CCSD(T) CBS limit, all electrons correlated (except the ), with inclusion of atomic spin-orbit and zero-point vibrational effects. See the text for the details of the individual contributions.

Generic image for table
Table IV.

Calculated vertical excitation energies (singlets and triplets) and MRCI oscillator strengths (singlets) for the low-lying excited states of .

Generic image for table
Table V.

Calculated equilibrium structures and energetics of the low-lying electronic states of . The geometry shifts relative to the calculated ground state values are given in parentheses.

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/content/aip/journal/jcp/125/8/10.1063/1.2222367
2006-08-28
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An ab initio study of the low-lying electronic states of S3
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/8/10.1063/1.2222367
10.1063/1.2222367
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