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The semiempirical challenge for the calculation of molecular hyperpolarizabilities

✍ Scribed by D. Hammoutene; G. Boucekkine; A. Boucekkine; G. Berthier

Book ID
113258023
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
350 KB
Volume
287
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES

The calculation of hyperpolarizabilities
The calculation of hyperpolarizabilities of organic molecules
✍ I.A. Maslianitsin; V.D. Shigorin; G.P. Shipulo πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 292 KB

First-order hyperpolarizabilities fl of some organic molecules are calculated by the CNDO/S-CI method, with an account taken of intermolecular interactions. The molecular hyperpolarizability is shown to deviate by more than one order of magnitude because of these interactions. The results, obtained