The Role Of Circular Dichroism In Spectroscopy As Elucidated By Sum Rules

Dennis Caldwell

doi:10.1117/12.955555

19 October 1977 The Role Of Circular Dichroism In Spectroscopy As Elucidated By Sum Rules

Dennis Caldwell

Proceedings Volume 0112, Optical Polarimetry: Instrumentation and Applications; (1977) https://doi.org/10.1117/12.955555
Event: 21st Annual Technical Symposium, 1977, San Diego, United States

Abstract

By summing the rotational strength moments, R(q) = Σn(En-Eo)q R-on M-no (q=0...6), over all transitions in an optically active molecule one may obtain expressions explicitly dependent upon nuclear geometry, atomic charges, and local atomic anisotropy. In this work the resulting terms are analysed and ultimately applied to individual transitions as well as dispersion. In the framework of SCF molecular orbital theory coupled oscillator, local atomic orbital distortion, and inherent dissymmetry contributions are identified and their relative magnitudes estimated. A significant conclusion reached is that if the SCF orbitals can be localized, then the traditional correlation expressions are qualitatively correct for the dispersion, while both SCF ( independent electron) and CI (coupled oscillator) terms are often of equal importance for individual transitions.

Citation Download Citation

Dennis Caldwell "The Role Of Circular Dichroism In Spectroscopy As Elucidated By Sum Rules", Proc. SPIE 0112, Optical Polarimetry: Instrumentation and Applications, (19 October 1977); https://doi.org/10.1117/12.955555

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