Several structures of C24 have been studied using different density functional methods. Using the B3LYP (Becke 3parameter Lee-Yang-Parr) method, fingerprint-quality infrared spectra have been computed for all species. The computed geometries differ substantially from those obtained at the SCF level
Vibrational displacements of atoms and the isotope effects on vibrational frequencies
β Scribed by Tatsuo Miyazawa
- Publisher
- Elsevier Science
- Year
- 1964
- Tongue
- English
- Weight
- 312 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0022-2852
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π SIMILAR VOLUMES
When a free molecule becomes a ligand in a complex molecule, the complex formation leads to an increase of the mean square cartesian displacements of its atoms. An explanation for this fundamental phenomenon is given. The increase in the mean square cartesian displacements by complexation can always
The geometry of NHzNO has been optimised at the HF level of theory with basis sets ranging from STO-3G to 6-3 I 1 G\*\*. The lowest-energy structure is not planar as previously predicted. The geometry of NHzNO was optimised at the MP2/6-3 lG\*\* level of theory. The geometry of the planar structure