Spin densities on atoms in conjugated molecules in the spin-Hamiltonian method
✍ Scribed by V. O. Cheranovskii; Yu. F. Pedash
- Book ID
- 112367494
- Publisher
- Springer
- Year
- 1987
- Tongue
- English
- Weight
- 411 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0040-5760
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📜 SIMILAR VOLUMES
## Abstract Spin densities in the Waller–Hartree spin‐free method were found to be the same as in the spin‐projected Slater determinant method. The reduced spin projector **__Q__** is introduced and its relation with the spin projector **__P__** is discussed. An equation is obtained to show that a
## Abstract We present analytic refinements and applications of the deformed atomic densities method [Fernández Rico, J.; López, R.; Ramírez, G. J Chem Phys 1999, 110, 4213–4220]. In this method the molecular electron density is partitioned into atomic contributions, using a minimal deformation cri
Spin-orbit coupling has been introduced into the multiple scattedng local spin density method. Test calculations have been performed on small platinum clusters and the results compared with Dirac scattered wave calculations. Excellent agreement is obtained with reduced computational effort.