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Molecular ElectromagnetismA Computational Chemistry Approach$
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Stephan P. A. Sauer

Print publication date: 2011

Print ISBN-13: 9780199575398

Published to Oxford Scholarship Online: December 2013

DOI: 10.1093/acprof:oso/9780199575398.001.0001

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Electric Properties

Electric Properties

(p.70) (p.71) 4 Electric Properties
Molecular Electromagnetism

Stephan P. A. Sauer

Oxford University Press

This chapter defines the most important electric properties of a molecule, the electric dipole and quadrupole moment as well as the corresponding polarizabilities, via the multipole expansion of the electrostatic potential of a molecule and the multipole expansion of the energy of a molecule in an external electric field. The properties are then expressed as derivatives of the energy of a molecule and quantum mechanical expressions, for these properties are derived using time-independent perturbation theory as presented in Chapter 3. The chapter ends with a discussion of the electric field and field gradients arising from the electrons at the position of the nuclei in a molecule.

Keywords:   multipole expansion, dipole moment, quadrupole moment, polarizability, electric field, electric field gradient, derivatives

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