2014
DOI: 10.1002/qua.24662
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Invariance of molecular response properties under a coordinate translation

Abstract: The response of a molecule to static and dynamic electromagnetic fields and intramolecular perturbations is reviewed within the framework of the Rayleigh-Schr€ odinger perturbation theory. A semiclassical approach is adopted, using quantized form of electronic operators and the nonquantized description of the electromagnetic fields via the Maxwell equations. The Bloch multipolar gauge has been used to define operators suitable to describe the molecular interaction with nonhomogneous timedependent perturbations… Show more

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Cited by 19 publications
(18 citation statements)
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References 144 publications
(401 reference statements)
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“…[31][32][33] In the terminology of Schmid, 26 the anapole moment is an axio-polar vector, which has opposite sign for the two mirror-images forms of a chiral species, and, in principle, it may be used for chiral discrimination of certain species possessing a magnetic-field induced anapole, e.g., dithiins, associated to toroidal electron flow. 34 The orbital anapole moment of a molecule is an intrina) E-mail: lazzeret@unimo.it sic electronic property which can be rationalized via anapole magnetizabilities, 29,[35][36][37][38][39][40][41][42] allowing for a magnetic multipole expansion based on the Bloch gauge [43][44][45] later rediscovered by others. [46][47][48][49] A simple compact expression, [50][51][52][53][54][55] defining a gauge usually referred to as Poincaré's, 50,55,56 yields a power series for the vector potential equivalent to Bloch's.…”
Section: Introductionmentioning
confidence: 99%
“…[31][32][33] In the terminology of Schmid, 26 the anapole moment is an axio-polar vector, which has opposite sign for the two mirror-images forms of a chiral species, and, in principle, it may be used for chiral discrimination of certain species possessing a magnetic-field induced anapole, e.g., dithiins, associated to toroidal electron flow. 34 The orbital anapole moment of a molecule is an intrina) E-mail: lazzeret@unimo.it sic electronic property which can be rationalized via anapole magnetizabilities, 29,[35][36][37][38][39][40][41][42] allowing for a magnetic multipole expansion based on the Bloch gauge [43][44][45] later rediscovered by others. [46][47][48][49] A simple compact expression, [50][51][52][53][54][55] defining a gauge usually referred to as Poincaré's, 50,55,56 yields a power series for the vector potential equivalent to Bloch's.…”
Section: Introductionmentioning
confidence: 99%
“…As for the length gauge, the tensors in Equations ( 11) and ( 12) can be evaluated with LR methods rather than with these sum-over-states formulas. 34 The form of the quadrupole operator in Equation ( 9) ensures that the origin dependence of the β V and A V tensors is related to the VG electric dipole-electric dipole polarizability, [37][38][39] such that these terms cancel out in theB tensor. The A V tensor computed with finite basis sets also has an unphysical static limit that needs to be subtracted out as was the case for the β V tensor.…”
Section: Theorymentioning
confidence: 99%
“…The form of the quadrupole operator in Eq. 9 ensures that the origin dependence of the β V and A V tensors is related to the VG electric dipole-electric dipole polarizability, [31][32][33] such that these terms cancel out in theB tensor. The A V tensor computed with finite basis sets also has an unphysical static limit that needs to be subtracted out as was the case for the β V tensor.…”
Section: Theorymentioning
confidence: 99%