Deuteration effects on the IR spectra of C3H2

✍ Scribed by D. Talbi; F. Pauzat

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 379 KB
• Volume: 244
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)00890-g

✦ Synopsis

Theoretical IR frequencies and intensities, and Raman scattering activities of hydrogenated, mono-and di-deuterated cyclopropenylidene C3H 2 are reported at increasing levels of theory (RHF, MP2, MP4) using a polarized triple split valence basis set plus diffuse functions (6-311 + + G(d, p)). This study provides new information for a revised interpretation of the experimental results concerning this system of astrophysical interest.