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A study of bullvalene by ab initio SCF MO calculations

✍ Scribed by Gianfranco La Manna; Antonino Sabatino

Book ID
119115680
Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
321 KB
Volume
87
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES

Ab initio MO SCF calculations of ESCA sh
Ab initio MO SCF calculations of ESCA shifts in sulphur-containing molecules
✍ U. Gelius; B. Roos; P. Siegbahn πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 496 KB

## Ab initio MO SCF calculations in a Gaussian basis for a number of molecules have been performed to study the chemical shift of sulphur Zp-electrons. Estimates of chemical shifts and comparison with experimental shifts are reported. Sulphur Bd-orbitals are shown to be importmt for the mzqgynitu

Ab-initio SCF calculations by a generali
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✍ Yasuyuki Ishikawa πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 501 KB

A gcneratizzd coupling operator proposed by Hirao and Nakatsuji has been modified to a form convenient for abinitio SCF ealctitions on polyatomic rnolcculcs t&icing into account the fact that the hermitenn conditions for Lqronge multipliers among closed-shell orbitals is automaticaHy fulfilled. The