The conditions for invariance in a gauge translation of the fourth-rank molecular hypermagnetisability tensor, introduced to rationalize the cubic response of a molecule in the presence of an external magnetic field, are discussed in terms of quantum mechanical sum rules. Eight relationships, connecting electric dipole polarisability, polarisability of magnetisability, and other third- and fourth-rank tensors that can be regarded as intrinsic molecular properties tout court, have been obtained. Numerical tests have been carried out to determine the Hartree-Fock limit for the sum-rules in a set of small molecules.
Sum rules for invariance of the fourth-rank hypermagnetisability in a gauge translation / I., Gabriel Pagola; C., Maria Caputo; B., Marta Ferraro; Lazzeretti, Paolo. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 408:4-6(2005), pp. 403-408. [10.1016/j.cplett.2005.04.055]
Sum rules for invariance of the fourth-rank hypermagnetisability in a gauge translation
LAZZERETTI, Paolo
2005
Abstract
The conditions for invariance in a gauge translation of the fourth-rank molecular hypermagnetisability tensor, introduced to rationalize the cubic response of a molecule in the presence of an external magnetic field, are discussed in terms of quantum mechanical sum rules. Eight relationships, connecting electric dipole polarisability, polarisability of magnetisability, and other third- and fourth-rank tensors that can be regarded as intrinsic molecular properties tout court, have been obtained. Numerical tests have been carried out to determine the Hartree-Fock limit for the sum-rules in a set of small molecules.
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