Relevance of the Electric-Dipole−Electric-Quadrupole Contribution to Raman Optical Activity Spectra

2008 ◽  
Vol 112 (7) ◽  
pp. 2218-2232 ◽  
Author(s):  
Sandra Luber ◽  
Carmen Herrmann ◽  
Markus Reiher
Keyword(s):  
Optical Activity ◽  
Electric Dipole ◽  
Electric Quadrupole ◽  
Raman Optical Activity

Light propagation in cubic and other anisotropic crystals

1990 ◽  
Vol 430 (1880) ◽  
pp. 593-614 ◽  
Keyword(s):  
Optical Activity ◽  
Electric Dipole ◽  
Light Propagation ◽  
Light Wave ◽  
Electric Quadrupole ◽  
Dipole Approximation ◽  
Multipole Moments ◽  
Magnetic Dipoles ◽  
Cubic Crystals

A consistent multipole theory is presented to describe light propagation in non-absorbing non-magnetic crystals. Although valid for the 32 crystal classes, the theory is applied here to all except the five members of the triclinic and monoclinic systems. To account for the birefringence that has been observed in certain cubic crystals and also for the predicted Jones birefringence, the theory has to allow for electric octopoles and magnetic quadrupoles induced by the light wave. At the earlier stage of electric quadrupoles and magnetic dipoles, it is able to describe optical activity in crystals. An expression for this is derived which, when electric quadrupole contributions are omitted, yields the familiar Nye result. As a criterion for the correct inclusion in the theory of all relevant induced multipole moments, tensor expressions for observables are shown to be independent of the choice of origin. Finally, the concepts of O-ray and E-ray are found to break down beyond the electric dipole approximation and alternatives are proposed.

Full Optical Rotation Tensor at CCSD Level in the Modified Velocity Gauge

2020 ◽  
Author(s):  
Kaihua Zhang ◽  
Ty Balduf ◽  
Marco Caricato
Keyword(s):  
Electric Dipole ◽  
Optical Rotation ◽  
Electric Quadrupole ◽  
Polarizability Tensor ◽  
Dipole Polarizability ◽  
Difficult Case ◽  
Computationally Efficient ◽  
Rotation Tensor ◽  
Approximate Methods ◽  
Velocity Gauge

<div> <div> <p> </p><div> <div> <div> <p>This work presents the first simulations of the full optical rotation (OR) tensor at coupled cluster with single and double excitations (CCSD) level in the modified velocity gauge (MVG) formalism. The CCSD-MVG OR tensor is origin independent, and each tensor element can in principle be related directly to experimental measurements on oriented systems. We compare the CCSD results with those from two density functionals, B3LYP and CAM-B3LYP, on a test set of 22 chiral molecules. The results show that the functionals consistently overestimate the CCSD results for the individual tensor components and for the trace (which is related to the isotropic OR), by 10-20% with CAM-B3LYP and 20-30% with B3LYP. The data show that the contribution of the electric dipole-magnetic dipole polarizability tensor to the OR tensor is on average twice as large as that of the electric dipole-electric quadrupole polarizability tensor. The difficult case of (1S,4S)-(–)-norbornenone also reveals that the evaluation of the former polarizability tensor is more sensitive than the latter. We attribute the better agreement of CAM-B3LYP with CCSD to the ability of this functional to better reproduce electron delocalization compared with B3LYP, consistently with previous reports on isotropic OR. The CCSD-MVG approach allows the computation of reference data of the full OR tensor, which may be used to test more computationally efficient approximate methods that can be employed to study realistic models of optically active materials. </p> </div> </div> </div> </div> </div>

Structural characterization of proteins and viruses using Raman optical activity

2004 ◽  
Vol 35 (1-2) ◽  
pp. 87-92 ◽  
Author(s):  
Ewan W Blanch ◽  
Iain H McColl ◽  
Lutz Hecht ◽  
Kurt Nielsen ◽  
Laurence D Barron
Keyword(s):  
Optical Activity ◽  
Structural Characterization ◽  
Raman Optical Activity

scholarly journals Recognition of the true and false resonance Raman optical activity

2021 ◽  
Author(s):  
Malgorzata Baranska ◽  
Ewa Machalska ◽  
Grzegorz Zajac ◽  
Aleksandra J. Wierzba ◽  
Josef Kapitán ◽  
...  
Keyword(s):  
Optical Activity ◽  
Resonance Raman ◽  
Raman Optical Activity

scholarly journals Recognition of the true and false resonance Raman optical activity

2021 ◽  
Author(s):  
Malgorzata Baranska ◽  
Ewa Machalska ◽  
Grzegorz Zajac ◽  
Aleksandra J. Wierzba ◽  
Josef Kapitán ◽  
...  
Keyword(s):  
Optical Activity ◽  
Resonance Raman ◽  
Raman Optical Activity
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