Resonance between the Ground Vibrational State and the Lowest Frequency Bending Mode of Thioketene

✍ Scribed by D. McNaughton; E.G. Robertson; L.D. Hatherley

• Book ID: 102597355
• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 257 KB
• Volume: 175
• Category: Article
• ISSN: 0022-2852
• DOI: 10.1006/jmsp.1996.0043

✦ Synopsis

Far-infrared and mid-infrared spectra of thioketene have been recorded over the region 200-1250 cm 01 and transitions assigned from the n 4 , n 5 , n 6 , and n 9 fundamentals and n 5 / n 9 R n 9 and n 5 / n 6 R n 6 hot bands. Ground state combination differences from n 4 and n 5 , together with n 6 and n 9 transitions, lower state combination differences from the n 5 / n 9 R n 9 and n 5 / n 6 R n 6 hot bands, and previous millimeter-wave data, have been included in a combined fit of n 6 , n 9 , and the ground state. The strong a-axis Coriolis interaction between n 6 and n 9 has been treated along with the c-axis centrifugal distortion interaction between n 9 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.