Ab initio Calculations of Curie Temperatures in GdM Compounds
β Scribed by Jan Rusz; Ilja Turek; Martin Divis
- Publisher
- John Wiley and Sons
- Year
- 2006
- Weight
- 8 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0931-7597
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π SIMILAR VOLUMES
The heights of the rotational barn-ers of the diselenide bridge in dimethyl diselenide have been calculated at the Hartree-Fock level with the 3-21G basis set. The minimum in the rotational potential energy function occurs at a torsional angle of 85.64". The bam'ers were determined by complete geome
Geometry optimizations at the HF/3-21G(\*) and HF/6-31G\* levels of ab initio theory have been carried out for various isomers of model disubstituted phosphoranes PH:>XY(X, Y=OH, CH3, NH2, and SH). Reasonable agreement was obtained between the optimized geometries and available crystal structure dat