Publication record
Onsager reaction field description of optical properties of octupolar molecules in solution
| Title | Onsager reaction field description of optical properties of octupolar molecules in solution |
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| Authors | Y. Luo, P. Norman and H. Ågren |
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| Citation | J. Am. Chem. Soc, 120, 11188 |
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| Doi: | |
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| Year | 1998 |
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| Field | Molecular electronics and photonics |
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| Section | Solvent modelling |
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| Sub-section | General solvent effects |
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| Keywords | NLO properties, solvent effect, Onsager model, octupolar molecules |
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| Abstract | Considering the tricyanomethanide ion \cn as a prototype
for octopole-like molecules we explore the
solvent, correlation and frequency dependences
of its polarizability (\alpha)
and first hyperpolarizability (\beta), using
a reaction field response model with single- and
multiconfigurational self-consistent wavefunctions.
The convention problem of relating the hyperpolarizability
obtained from the hyper-Rayleigh scattering technique
and from computations is disentangled.
The validity of the simplifying two- and three- state models
for the hyperpolarizability are examined. |
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