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SCF calculations of some electronic properties of tetrathiofulvalene and of some methyl-substituted tetrathiofulvalenes

✍ Scribed by Mark A. Ratner; John R. Sabin; E.E. Ball

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
586 KB
Volume
28
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES

Pseudopotential calculations: some elect
Pseudopotential calculations: some electronic properties of zinc dichloride
✍ Mark A. Ratner; Jules W. Moskowitz; Sid Topiol πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 433 KB

Ab-initio cdcu~ations are performed for the ZnCiz molecule, employing rccentiy-devdoped psfudopotenti;ll! mcfhods. Two separate cakulatians are dxscus6ed, one treating the d-electrons explicitly, the oihe; including the 3s in the COED. The de~rjption of the v&nce region seems quite satisfactory, wit