Coupled calculations of vibrational frequencies and intensities. III. IR and Raman spectra of ethylene oxide and ethylene sulfide

✍ Scribed by M. Spiekermann; D. Bougeard; B. Schrader

• Publisher: John Wiley and Sons
• Year: 1982
• Tongue: English
• Weight: 576 KB
• Volume: 3
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540030310

✦ Synopsis

Abstract

The experimental IR and Raman spectra of ethylene oxide have been reinvestigated with particular attention to the intensities. The absolute IR intensities have been measured for the gaseous state. The spectra have been simulated by using a normal coordinate analysis coupled with a CNDO determination of the intensities. The intensity calculation using polarization functions appears to be more reliable than the standard version. Furthermore, the force field has been extended for ethylene sulfide.