A localized spin-orbital theory of chemisorption
β Scribed by D.E. Parry; M.A. Whitehead
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 289 KB
- Volume
- 41
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
We investigate the properties of two different choices for localization potentials for the direct construction of localized fixed orbitals by multiconf~u~tjon self-consisteni field theory. The first potential yields maximally screened orbit&s by solution of a complicated orbital equation which depen
An approximate orbital dependent treatment of screened exchange interactions is used to replace the local spin density approximation. We report application of this approximation to US and CeFe 2 : For US the spin and orbital moments are 1:25m B and Γ2:92m B ; respectively. For CeFe 2 a detailed anal
We have discussed the utility of the cluster expansion of the wavefunction and proposed a pseudo+rbital theory which constitutes a generalization of the orbital-theoretic idea It has been applied to the calculation of spin densities of the fustrow atoms. The results are encouraging in comparison wit