On the relationship between the phonon anomalies and the AB initio calculated Fermi surfaces of TaC and NbC
β Scribed by B.M. Klein; L.L. Boyer; D.A. Papaconstantopoulos
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 420 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
Ab initio motecufar orbital cakulations on isomers with the molecular formula CSiFz arc reported at the 3-21G//3-21G and 6-3 lG\*//3-21G ievefs of theory for both the sir&et and triplet energy surfaces wd the results are compared wit11 those for the CSifia surfzrces.
WC have calculated 64 points on the ground electronic state potential energy surface of the silyl radical (SiHs) using the MRD CI technique. This potential surface gives an inversion barrier of 1951 cm-' and an equilibrium geometry of re = 1.480 A and ae(HSiH) = 1 1 1 .?. Using the non-rigid inverto