Journal
MOLECULAR PHYSICS
Volume 108, Issue 3-4, Pages 409-423Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970903521178
Keywords
Franck-Condon; VSCF/VCI; photodetachment-photoelectron spectra; CCSD(T)-F12; HS2
Funding
- Volkswagen Foundation
- Deutsche Forschungsgemeinschaft [Ra 656/11-1]
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Explicitly electron correlating coupled cluster calculations, CCSD(T)-F12a, were performed to determine three-dimensional potential energy hypersurfaces of disulphanide and disulphanyl in an automated approach. Surfaces for different electronic states were used in a Watson rovibrational Hamiltonian ansatz to obtain the correlated anharmonic vibrational wavefunctions. Subsequently the anharmonic Franck-Condon overlap integrals were evaluated. The computed Franck-Condon profiles were compared to experimental photodetachment-photoelectron spectra and confirm essentially the assignments made previously. The profiles indicate, however, additional weaker, and as of yet unresolved, additional features.
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