Ab initio rovibrational spectroscopy of hydrogen sulfide

G. Tarczay, A. Császár, Oleg L. Polyansky, Jonathan Tennyson

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

The ab initio potential hypersurfaces (PES) for ground electronic state of H2S were investigated using rovibrational spectroscopy. A kinetic enrgy operator was used to predict the vibrational and rotational term values associated with the rovibrational energy. Small corrections due to extrapolation to the complete basis set and full configuration interaction limits, core correlations and relativistic corrections were also investigated and incorporated into the final PES.

Original languageEnglish
Pages (from-to)1229-1242
Number of pages14
JournalThe Journal of Chemical Physics
Volume115
Issue number3
DOIs
Publication statusPublished - Jul 15 2001

Fingerprint

Hydrogen Sulfide
hydrogen sulfide
Electronic states
Extrapolation
Spectroscopy
Kinetics
spectroscopy
configuration interaction
extrapolation
operators
kinetics
electronics
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio rovibrational spectroscopy of hydrogen sulfide. / Tarczay, G.; Császár, A.; Polyansky, Oleg L.; Tennyson, Jonathan.

In: The Journal of Chemical Physics, Vol. 115, No. 3, 15.07.2001, p. 1229-1242.

Research output: Contribution to journalArticle

Tarczay, G. ; Császár, A. ; Polyansky, Oleg L. ; Tennyson, Jonathan. / Ab initio rovibrational spectroscopy of hydrogen sulfide. In: The Journal of Chemical Physics. 2001 ; Vol. 115, No. 3. pp. 1229-1242.
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