Orbital Symmetry Considerations In The Design Of Molecular Electro-Optical Materials.

J. Stevens; D. A. Ender

doi:10.1117/12.949834

4 March 1986 Orbital Symmetry Considerations In The Design Of Molecular Electro-Optical Materials.

J. Stevens, D. A. Ender

Proceedings Volume 0567, Advances in Materials for Active Optics; (1986) https://doi.org/10.1117/12.949834
Event: 29th Annual Technical Symposium, 1985, San Diego, United States

Abstract

Molecular hyperpolarizabilities may be represented graphically by estimating the change in magnitude of atomic coefficients in the combination molecular orbitals formed in the mixed state of a molecule and photon. Rapid qualitative evaluation of the merit of a given molecular structure may be obtained by methods directly related to numerical evaluation of molecular polarizabilities. The conclusions correlate well with experimental observation and link electro -optical activity directly to molecular structure. The conditions for a dipolar interaction between matter and radiation define the symmetry relationship between unperturbed molecular orbitals which may combine to generate the mixed state of molecule and photon. The shift in electron density on formation of the combination orbital is controlled by the energy difference between unperturbed orbitals and the energy of the photon and the symmetry restrictions give the direction and extent of polarization. The probability of polarization is a function of the extent of in-phase overlap between the the filled and vacant molecular orbitals mixed by the interaction. A nonresonant interaction is a Franck-Condon process where the mixed state has a very short lifetime restricting molecular polarization to reorganization of the electronic states, this short lifetime brings the relative phase of the unperturbed orbitals into prominence, showing how different polarizations for different directions of the electric vector may occur in some asymmetrical molecules. The combination of different modes of polarization together with different probabilities for these polarizations suggests that some dipolar molecules possess only one observable electromagnetic susceptibility while others have unequal but observable susceptibilities for the same orientation with respect to the incident radiation.

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J. Stevens and D. A. Ender "Orbital Symmetry Considerations In The Design Of Molecular Electro-Optical Materials.", Proc. SPIE 0567, Advances in Materials for Active Optics, (4 March 1986); https://doi.org/10.1117/12.949834

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KEYWORDS

Polarization

Molecules

Molecular interactions

Second-harmonic generation

Polarizability

Electro optics

Visualization

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