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Off-diagonal operator equivalents by the method of commutator calculus

✍ Scribed by A.K. Bose; R.A.B. Devine


Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
171 KB
Volume
55
Category
Article
ISSN
0375-9601

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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