Chapter 4. Quantum Mechanical Models of Electronic Excitation and Photochemical Reactivity

  1. Petr Klán1 and
  2. Jakob Wirz2

Published Online: 17 FEB 2009

DOI: 10.1002/9781444300017.ch4

Photochemistry of Organic Compounds: From Concepts to Practice

Photochemistry of Organic Compounds: From Concepts to Practice

How to Cite

Klán, P. and Wirz, J. (2009) Quantum Mechanical Models of Electronic Excitation and Photochemical Reactivity, in Photochemistry of Organic Compounds: From Concepts to Practice, John Wiley & Sons, Ltd, Chichester, UK. doi: 10.1002/9781444300017.ch4

Author Information

  1. 1

    Department of Chemistry, Faculty of Science, Masaryk University, Czech Republic

  2. 2

    Department of Chemistry, University of Basel, Switzerland

Publication History

  1. Published Online: 17 FEB 2009
  2. Published Print: 13 FEB 2009

ISBN Information

Print ISBN: 9781405190886

Online ISBN: 9781444300017

SEARCH

Keywords:

  • quantum mechanical models;
  • electronic structure of molecules in terms of molecular orbitals (MOs);
  • Hückel molecular orbital (HMO) theory;
  • HMO perturbation theory;
  • symmetry considerations;
  • simple quantum chemical models of electronic excitation;
  • quantum chemical approach - density functional theory (DFT);
  • spin–orbit coupling;
  • theoretical models of photoreactivity, correlation diagrams

Summary

This chapter contains sections titled:

  • Boiling down the Schrödinger equation

  • Hückel molecular orbital theory

  • HMO perturbation theory

  • Symmetry considerations

  • Simple quantum chemical models of electronic excitation

  • Pairing theorems and Dewar's PMO theory

  • The need for improvement; SCF, CI and DFT calculations

  • Spin–orbit coupling

  • Theoretical models of photoreactivity, correlation diagrams

  • Problems

  • Appendix