and valence isomers of .
Calculated vibrational frequency and intensity patterns for and valence isomers of 50% -enriched .
Summary of previous literature on the configurational stability (in ) of .
Optimized bond lengths (in Å) and angles (in degrees) for .
Rotational constants for (in MHz).
Vibrational frequencies (in ) for .
CCSD(T)/cc-pVQZ calculated frequencies (in ) for isotopomers.
Calculated total energies (in hartrees) for S, , and species.
Calculated relative energies (in ): Energy separation between and forms of and bond dissociation energies for and .
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