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Nuclear electromagnetic shieldings via charge and current density functions
Author(s) -
Lazzeretti Paolo
Publication year - 2002
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/qua.999
Subject(s) - atomic physics , electron , chemistry , charge (physics) , charge density , electromagnetic radiation , absorption (acoustics) , spectroscopy , current density , current (fluid) , quantum , absorption spectroscopy , physics , optics , quantum mechanics , thermodynamics
The general concept of time‐dependent charge and current densities for the electrons in a molecule responding to electromagnetic fields is considered. It is shown that nuclear electric and electromagnetic shieldings, related to absorption intensity in infrared and vibrational circular dichroism spectroscopies, can be expressed in terms of density functions in real space. Plots of charge and current densities obtained by the theoretical methods developed in the present study are expected to provide a physical basis on the absorption process and simple tools for the interpretation of vibrational spectroscopy parameters. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem, 2002