Conference on the theory of structure and spectra of complex molecular systems
โ Scribed by L. A. Gribov; Yu. A. Pentin
- Book ID
- 110671631
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1997
- Tongue
- English
- Weight
- 129 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
## Abstract An insulator with two different magnetic ions distributed in several crystallographic sites is considered in the molecular field approximation. As an example a material containing a random distribution of iron and a nonโmagnetic ion in equivalent sites is studied, assuming that the supe
Density functional theory with the combined Becke3-LYP exchangeแcorrelation energy w ลฝ . x ลฝ . functional DFT B3-LYP method using the 6-31G d, p basis set is applied to predict ลฝ . molecular parameters geometries, rotational constants, dipole moments and vibrational ลฝ . IR spectra harmonic wavenumb