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Cluster expansion of the wavefunction. Pseduo-orbital theory applied to spin correlation

โœ Scribed by H. Nakatsuji; K. Hirao

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
245 KB
Volume
47
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

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 with the experimental values.

๐Ÿ“œ SIMILAR VOLUMES

Cluster expansion of the wavefunction. E
Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories
โœ Hiroshi Nakatsuji ๐Ÿ“‚ Article ๐Ÿ“… 1979 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 356 KB

We have summarized the solutions of the SAC (symmetry-adapted-cluster) and SAC CI theories for the study of electron correlations in ground and excited states, respectively. Variational and non-variational solutions are considered for both theories and their features are discussed.