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Contribution of Quantum Chemistry to the Study of Dienes and Polyenes

Dienes and Polyenes (1997)

  1. V. Branchadell,
  2. M. Sodupe,
  3. A. Oliva,
  4. J. Bertrán

Published Online: 15 DEC 2009

DOI: 10.1002/9780470682531.pat0097

Patai's Chemistry of Functional Groups

Patai's Chemistry of Functional Groups

How to Cite

Branchadell, V., Sodupe, M., Oliva, A. and Bertrán, J. 2009. Contribution of Quantum Chemistry to the Study of Dienes and Polyenes. Patai's Chemistry of Functional Groups. .

Author Information

  1. Universitat Autònoma de Barcelona, Departament de Química, Bellaterra, Spain

Publication History

  1. Published Online: 15 DEC 2009

Abstract

  • 1
    Introduction
  • 2
    Survey of Theoretical Methods
  • 3
    Ground State Structure and Vibrational Spectra
  • 4
    Excited States
  • 5
    Molecular Electric Properties
  • 6
    Chemical Reactivity
  • 7
    Concluding Remarks

Keywords:

  • dienes and polyenes;
  • Hartree Fock (HF) self-consistent field (SCF) approximation;
  • ground state structure and vibrational spectra;
  • quantum chemistry and diene and polyene study;
  • vibrational frequencies and force constants;
  • excited states;
  • butadiene - smallest polyene with low-lying electronic states;
  • Complete Active Space Self-Consistent-Field (CASSCF) procedure