Abstract
In Chapter 8 we saw the fundamental importance of electron density, a measurable quantity that may substitute for the wave function and which is central to a number of useful concepts in chemistry. However, besides general concepts and models, measurable one-electron properties can also be derived from the electron density distribution. We are going to mention only the two most important properties: the electric dipole moment and electric dipole polarizability. Much of the same arguments would apply to higher moments, such as the quadrupole, octupole, and hexadecapole moments. However, since these are less important in chemical applications, they will not be discussed here.
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Suggested Readings
Dykstra, C. E., Ab Initio Calculations of the Structures and Properties of Molecules. Elsevier, Amsterdam 1988. This is a detailed description for the calculations of dipole moment and polarizability.
Hehre, W. J., L. Radom, P. V. R. Schleyer, and J. A. Pople., Ab Initio Molecular Orbital Theory, Chapter 6. WileyInterscience, New York, 1986. Discusses electric dipole moments and molecular charge distribution; provides several examples.
Jug, K. and Maksic, Z. B., The Meaning and Distribution of Atomic Charges in Molecules in Theoretical Models of Chemical Bonding,“ Part 3. Z. B. Maksic, ed. Springer-Verlag, Berlin, 1991. More about charge distribution—treatment and applications.
Kt-aka, E. and D. Cremer, “Chemical Implication of Local Features of the Electron Density Distribution,” in Theoretical Models of Chemical Bonding, Part 3. Z. B. Maksic, ed. Springer-Verlag, Berlin, 1991. Gives a brief and understandable description of topological density analysis.
Stone, A. J., The Theory of Intermolecular Forces. Oxford Univ. Press, Oxford, 1997. This is an advanced text on intermolecular forces, with an accurate and detailed description of one-electron properties.
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Veszprémi, T., Fehér, M. (1999). Properties Related to Electron Density. In: Quantum Chemistry. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4189-9_13
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DOI: https://doi.org/10.1007/978-1-4615-4189-9_13
Publisher Name: Springer, Boston, MA
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