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Studies of the solvent effect on the molecular hyperpolarisabilities of organic molecules

✍ Scribed by Wojciech Bartkowiak; Józef Lipiński

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
468 KB
Volume
6
Category
Article
ISSN
1616-301X

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✦ Synopsis

The static and frequency-dependent first hyperpolarisabilities ( p ) of three phenoxidepyridinium derivatives and Reichardt's betaine (ET30) have been computed in the gas phase and in aqueous solvent. The sum-over-states formalism is used to calculate individual components of the ptensors. The solvent effect was included via the Langevin dipole/Monte Carlo (LDIMC) approach. The influence of molecular geometry on the ptensors of betaine was investigated as well.

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Financial support from NSF (DMR 9500627 and DMR 9632716) and the Office of Naval Research (N00014-91-J-1235 and N00014-981-0759) is acknowledged. We are grateful to Cuiying Yang for help with X-ray powder diffraction, Vojislav Srdanov for help with solid-state photoluminescence quantum yield measure