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Calculation of the ground states of dibenzenechromium. The cobalticinium cation. and chromocene by the self-consistent molecular orbital method

✍ Scribed by E. M. Shustorovich; M. E. Dyatkina


Publisher
SP MAIK Nauka/Interperiodica
Year
1961
Tongue
English
Weight
642 KB
Volume
2
Category
Article
ISSN
0022-4766

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Missing-orbital analysis of molecular hy
✍ Mutsumi Tomonari; Norio Ookubo; Toshikazu Takada πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 781 KB

The off-diagonal component of the first-order hyperpolarixability tensor 8, of Czv molecules, e.g. substituted polyynes and benxenes, has been calculated by a simplified sum-over-states method. The missing-orbital analysis of the calculated results reveals that excitations from a2 and b2 orbitals co