✦ LIBER ✦
Counter observations on the practice of scaling individual ab initio force constants: Vibrational spectra of methylthiirane
✍ Scribed by P.K. Bose; P.L. Polavarapu
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 369 KB
- Volume
- 152
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Ab initio Raman and infrared spectra were computed for methylthiirane and compared to the corresponding experimental spectra. An excellent qualitative agreement is present between theoretical predictions and experimental results. When the ab initio force constants were scaled as suggested in the literature, the quality of the resulting theoretical Raman spectrum deteriorated.