Spectral analysis of acetylcholine halides by density functional theory calculations
โ Scribed by M. Karakaya, F. Ucun
- Book ID
- 120725468
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 2013
- Tongue
- English
- Weight
- 277 KB
- Volume
- 54
- Category
- Article
- ISSN
- 0022-4766
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๐ SIMILAR VOLUMES
The structures, vibrational frequencies, and infrared and Raman intensities of p-terphenyl have been calculated by the density functional theory method at the B3LYP/6-311CG\*\* level. On the basis of the results, the infrared and Raman spectra of p-terphenyl in solution and in the melt have been ana
Results are presented for NMR shielding constant calculations in the framework of uncoupled density functional theory with two different choices of the gauge origins for molecular orbitals. The calculations were carried out using a modified version of the program dehlon. The approaches presented arc