Ab initio vibrational Raman and Raman optical activity spectra

✍ Scribed by Polavarapu, P. L.

• Book ID: 120362335
• Publisher: American Chemical Society
• Year: 1990
• Tongue: English
• Weight: 808 KB
• Volume: 94
• Category: Article
• ISSN: 0022-3654
• DOI: 10.1021/j100384a024

✦ Synopsis

Ab initio methods for vibrational Raman optical activity (VROA) spectral predictions are presented. Further developments that are desired for routine VROA predictions are pointed out. To assess the ab initio predictive capabilities, both Raman and VROA are considered. For evaluation of Raman predictions, calculations on H2, Dz, HF, F2, CO, C02, CH4, CH,D, CH,D,, CHD,, CD,, H202, D202, oxirane, thiirane, and methylthiirane are compared with the corresponding experimental observations. The VROA predictions for H202, D202, and trans-2,3-dideuteriothiirane are compared, wherever appropriate, with the simple two-group model predictions.