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Electronic Excited States of Organic Molecules

  • Chapter
Semiempirical Methods of Electronic Structure Calculation

Part of the book series: Modern Theoretical Chemistry ((MTC,volume 8))

Abstract

In this and earlier volumes of this series, many chapters deal in one way or another with the Schrödinger equation or solutions thereof. Since, however, in this chapter we will make use not only of the principal (electrostatic) term of the Hamiltonian operator but will be required to bring in various other terms as perturbations, we shall start by stating all terms which we shall need. We shall then focus on which terms of the operator we need in first order. The next step is to search for the proper wave functions of the problem. In this process we will ask the reader to forget what he believes he already knows about these functions, and to follow us in their derivation from first principles. In doing so we hope to provide a unified treatment, which is correct and which contains, through different sets of approximations, the starting points for various areas of research: spectroscopy, electronic as well as vibrational, molecular dynamics, and the detailed study of energy relaxation processes. We shall next introduce the procedures for setting up the trial functions and then the approximations we make in evaluating the integrals necessary for the solution.

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Author information

Authors and Affiliations

  1. Department of Chemistry, University of Illinois, Urbana, Illinois, USA

    R. L. Ellis

  2. Department of Chemistry, University of Cincinnati, Cincinnati, Ohio, USA

    H. H. Jaffé

Authors
  1. R. L. Ellis
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  2. H. H. Jaffé
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Editor information

Editors and Affiliations

  1. University of Southern California, Los Angeles, USA

    Gerald A. Segal

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© 1977 Plenum Press, New York

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Ellis, R.L., Jaffé, H.H. (1977). Electronic Excited States of Organic Molecules. In: Segal, G.A. (eds) Semiempirical Methods of Electronic Structure Calculation. Modern Theoretical Chemistry, vol 8. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-2559-8_2

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  • DOI: https://doi.org/10.1007/978-1-4684-2559-8_2

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