Ab initio calculations at the SCF and correlated levels with triple-zeta doubly polarized basis sets are reported for several diaminocarbenes. Imidazol-2-ylidene, the prototype of the recently isolated stable carbenes, has a significantly higher singlettriplet splitting than the saturated analogue i
Ab initio theoretical results on the stability of cyclic ozone
β Scribed by Harding, Lawrence B.; Goddard, William A.
- Book ID
- 120078089
- Publisher
- American Institute of Physics
- Year
- 1977
- Tongue
- English
- Weight
- 532 KB
- Volume
- 67
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.435076
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract The adsorption of metals on ionic surfaces takes place on preferential sites and is affected by the presence of defects. In order to provide some theoretical indication concerning electronic energy changes connected with these effects, we have extended previous work [A. Julg and M. Bour
The possible collinear magnetic configurations of the a-and c-Fe phases have been analyzed using the full-potential linearized augmented plane wave (FLAPW) method and the fixed spin moment (FSM) procedure in order to perform total energy and moment calculations, with which the phase stability could