Resonance between the ground vibrational state and the lowest frequency bending mode of thioketene

D. McNaughton, E. G. Robertson, L. D. Hatherley

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Far-infrared and mid-infrared spectra of thioketene have been recorded over the region 200-1250 cm-1 and transitions assigned from the ν4, ν5, ν6, and ν9 fundamentals and ν5 + ν9 ← ν9 and ν5 + ν6 ← ν6 hot bands. Ground state combination differences from ν4 and ν5, together with ν6 and ν9 transitions, lower state combination differences from the ν5 + ν9 ← ν9 and ν5 + ν6 ← ν6 hot bands, and previous millimeter-wave data, have been included in a combined fit of ν6, ν9, and the ground state. The strong a-axis Coriolis interaction between ν6 and ν9 has been treated along with the c-axis centrifugal distortion interaction between ν9 and the ground state. The magnitudes of these interactions are in agreement with values obtained from ab initio molecular orbital calculations at the MP2/6-311G** and CCSD/6-311G** levels of theory.

Original languageEnglish
Pages (from-to)377-385
Number of pages9
JournalJournal of Molecular Spectroscopy
Issue number2
Publication statusPublished - Feb 1996

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