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Response function analysis of magnetic optical rotation
Author(s) -
Parkinson William A.,
Oddershede Jens
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)64:5<599::aid-qua10>3.0.co;2-z
Subject(s) - verdet constant , faraday effect , propagator , physics , quantum mechanics , magnetic field , universality (dynamical systems) , polarization (electrochemistry) , optical rotation , chemistry , optics
The Verdet constant describing magnetic optical rotation (MOR) in atoms and molecules is analyzed in terms of polarization propagators. The effect, rotation of the plane of polarization of light by a perturbing magnetic field, is modeled through quadratic response functions (QRFs). For atomic systems, we prove that the standard third‐order MOR expression simplifies to the Becquerel dispersion formulation, also known as the normal Verdet constant. This is shown to arise naturally from QRFs under spherical symmetry. A general proof is also offered for the gauge origin invariance of third‐order expressions in systems possessing an inversion center. Finally, methods for assessing the completeness of basis‐set representation with respect to MOR calculations are discussed. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64 : 599–605, 1997