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Semiempirical Methods of Electronic Structure Calculation pp 201–253Cite as

Theoretical Basis for Semiempirical Theories

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Part of the book series: Modern Theoretical Chemistry ((MTC,volume 7))

Abstract

Quantum mechanics provides the possibility for the complete description of the electronic properties of molecular systems, their structure, reactivities, etc. However, the computational difficulties encountered in the general case, as well as the magnitude of extraneous information generated by many-electron wave functions, necessitate the development of entire conceptual frameworks in order to apply the quantum theory to chemical systems in a chemically or physically meaningful manner. Thus, far from being a sterile exeicise in applied mathematics, the development of quantum theories of molecular electronic structure has required a great deal of chemical insight and imagination(1–6)

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Authors and Affiliations

  1. The James Franck Institute and Department of Chemistry, The University of Chicago, Chicago, Illinois, USA

    Karl F. Freed

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  1. University of Southern California, Los Angeles, USA

    Gerald A. Segal

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© 1977 Plenum Press, New York

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Freed, K.F. (1977). Theoretical Basis for Semiempirical Theories. In: Segal, G.A. (eds) Semiempirical Methods of Electronic Structure Calculation. Modern Theoretical Chemistry, vol 7. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-2556-7_7

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  • DOI: https://doi.org/10.1007/978-1-4684-2556-7_7

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