The prediction of Raman spectra by density functional theory. Preliminary findings
✍ Scribed by Benny G. Johnson; Jan Florián
- Book ID
- 103031409
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 406 KB
- Volume
- 247
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The recent development of density functional theory (DFT) makes it possible to calculate accurately metalloporphyrin structures and potential surfaces. This is illustrated for nickel porphine, the vibrations of which are reliably assigned from extensive spectroscopic studies. With a minimal set of s
The vibrational force Ðelds of trans-stilbene, cis-stilbene, trans-4,4º-diÑuorostilbene and trans-azobenzene were computed by employing gradient corrected density functional theory. Raman intensities were evaluated by numerical second di †erentiation of energy gradients and used together with comput