A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion

Cukras, Janusz; Kauczor, Joanna; Norman, Patrick; Rizzo, Antonio; Rikken, G. L. J. A.; Coriani, Sonia

doi:10.1039/c6cp01465h

Cited by 18 publications

(22 citation statements)

References 45 publications

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“…In addition, MChD has been observed in purely organic compounds based on porphyrins and phthalocyanines by Ishii and co‐workers, evidencing the role of the high angular momentum of π conjugated systems for the observation of a strong MChD in these compounds. Moreover, theoretical calculations have estimated significant MChD in amino acids whereas magneto‐chiral birefringence was observed in a solution of enantiopure proline dissolved in water …”

Section: Discussionmentioning

confidence: 99%

Magneto‐Chiral Dichroism: A Playground for Molecular Chemists

Atzori

Rikken

Train

2020

Chemistry A European J

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Magneto-chiral dichroism (MChD)i sanon-reciprocal manifestation of light-matteri nteraction that can be observed in chiral systems possessing am agnetization, either spontaneousorinduced by an externalmagnetic field.Itfeatures ad ifferentiala bsorption or emission of unpolarized light that depends on the relative orientation of the magnetization with respect to the direction of the light propagation vector and on the absolutec onfigurationo ft he system. Molecular chemistry is the best-suited route towards systems combining chirality and magnetism. Nowadays, investigation of MChD is still in its infancy although this effect might play af undamentalr olei nt echnological applications, such as optical readouto fm agnetic dataw ith unpolarized light. With this Minireview,t he authors provideaprecise description of this unconventional effect, recall the main results obtained so far and, highlighting new challenges, underline the opportunities openedt om olecular chemists interested in investigating this fascinating effect with implications in chemistry and beyond.

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Section: Discussionmentioning

confidence: 99%

Magneto‐Chiral Dichroism: A Playground for Molecular Chemists

Atzori

Rikken

Train

2020

Chemistry A European J

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“…where µ α is the electric dipole moment, and the incident frequency is in the region of absorption of the relevant X-ray edge. XCD cross-sections, on the other hand, are obtained from the real part of the electric dipole and magnetic dipole linear response function 1,18,22…”

Section: Nexafs Xcd and Rixs Within The Cpp-(cvs)-cc Formalismmentioning

confidence: 99%

“…[7][8][9]14 Extensions to solvated environments 15,16 and in the relativistic domain 17 have also been presented. Applications encompass the calculation of linear absorption spectra in different frequency regions, including X-ray absorption spectra, 4,5,8,14 electronic circular dichroism spectra, 18 magnetic-field and nuclear-spin induced circular dichroism, [19][20][21] magneto-chiral dichroism and birefringence dispersion, 22 two-photon absorption in both UV-vis and X-ray See DOI: 10.1039/cXCP00000x/ regimes, 6,23 Cauchy coefficients at imaginary frequency, 7,13,24 and, more recently, Resonant Inelastic X-ray Scattering. 9,25 At the CC level, two different algorithms have been proposed to obtain complex response functions.…”

Section: Introductionmentioning

confidence: 99%

Core–valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies

Faber

Coriani

2020

Phys. Chem. Chem. Phys.

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“…In a first step, we compute the single-molecule tensors a w pE , a w pH and a w mE using damped response theory, also known as complex polarization propagator theory, at the TD-HF or TD-DFT level. [24,25] The tensor a w pE is the damped electric-dipoleÀ electric dipole linear response function and a w pH and a w mE are obtained from the damped mixed electric-dipoleÀ magnetic dipole linear response function. We neglect the magnetic-dipoleÀ magnetic dipole response a w mH since it is typically much smaller than the other pieces.…”

Section: Exemplary Applicationmentioning

confidence: 99%

Computation of Electromagnetic Properties of Molecular Ensembles

et al. 2020

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We outline a methodology for efficiently computing the electromagnetic response of molecular ensembles. The methodology is based on the link that we establish between quantumchemical simulations and the transfer matrix (T-matrix) approach, a common tool in physics and engineering. We exemplify and analyze the accuracy of the methodology by using the time-dependent Hartree-Fock theory simulation data of a single chiral molecule to compute the T-matrix of a crosslike arrangement of four copies of the molecule, and then computing the circular dichroism of the cross. The results are in very good agreement with full quantum-mechanical calculations on the cross. Importantly, the choice of computing circular dichroism is arbitrary: Any kind of electromagnetic response of an object can be computed from its T-matrix. We also show, by means of another example, how the methodology can be used to predict experimental measurements on a molecular material of macroscopic dimensions. This is possible because, once the T-matrices of the individual components of an ensemble are known, the electromagnetic response of the ensemble can be efficiently computed. This holds for arbitrary arrangements of a large number of molecules, as well as for periodic or aperiodic molecular arrays. We identify areas of research for further improving the accuracy of the method, as well as new fundamental and technological research avenues based on the use of the T-matrices of molecules and molecular ensembles for quantifying their degrees of symmetry breaking. We provide T-matrix-based formulas for computing traditional chiro-optical properties like (oriented) circular dichroism, and also for quantifying electromagnetic duality and electromagnetic chirality. The formulas are valid for light-matter interactions of arbitrarily-high multipolar orders.

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A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion

Cited by 18 publications

References 45 publications

Magneto‐Chiral Dichroism: A Playground for Molecular Chemists

Magneto‐Chiral Dichroism: A Playground for Molecular Chemists

Core–valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies

Computation of Electromagnetic Properties of Molecular Ensembles

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