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High-level ab initio studies of the structure, vibrational spectra, and energetics of
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10.1063/1.1979474
/content/aip/journal/jcp/123/5/10.1063/1.1979474
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/5/10.1063/1.1979474

Figures

Image of FIG. 1.
FIG. 1.

and valence isomers of .

Image of FIG. 2.
FIG. 2.

Calculated vibrational frequency and intensity patterns for and valence isomers of 50% -enriched .

Tables

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Table I.

Summary of previous literature on the configurational stability (in ) of .

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Table II.

Optimized bond lengths (in Å) and angles (in degrees) for .

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Table III.

Rotational constants for (in MHz).

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Table IV.

Vibrational frequencies (in ) for .

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Table V.

CCSD(T)/cc-pVQZ calculated frequencies (in ) for isotopomers.

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Table VI.

Calculated total energies (in hartrees) for S, , and species.

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Table VII.

Calculated relative energies (in ): Energy separation between and forms of and bond dissociation energies for and .

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/content/aip/journal/jcp/123/5/10.1063/1.1979474
2005-08-05
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: High-level ab initio studies of the structure, vibrational spectra, and energetics of S3
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/5/10.1063/1.1979474
10.1063/1.1979474
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