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Coulson–Fischer theory

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Coulson–Fischer theory

In theoretical chemistry and molecular physics, Coulson–Fischer theory provides a quantum mechanical description of the electronic structure of molecules. The 1949 seminal work of Coulson and Fischer[1] established a theory of molecular electronic structure which combines the strengths of the two rival theories which emerged soon after the advent of quantum chemistry - valence bond theory and molecular orbital theory, whilst avoiding many of their weaknesses. For example, unlike the widely used Hartree–Fock molecular orbital method, Coulson–Fischer theory provides a qualitatively correct description of molecular dissociative processes.[2] The Coulson–Fischer wave function has been said to provide a third way in quantum chemistry.[3] Modern valence bond theory is often seen as an extension of the Coulson–Fischer method. For a single two-electron bond, the Coulson–Fischer theory is equivalent to the Generalized valence bond method.

References

  1. ^ C.A. Coulson and I. Fischer, Notes on the Molecular Orbital Treatment of the Hydrogen Molecule,Philos. Mag. 40, 386 (1949)
  2. ^ S. Wilson and J. Gerratt, Calculation of potential energy curves for the ground state of the hydrogen molecule, Molec. Phys. 30, 777 (1975)
  3. ^ S. Wilson, On the Wave Function of Coulson and Fischer: A Third Way in Quantum Chemistry, in Advances in the Theory of Atomic and Molecular Systems, ed. P. Piecuch, J. Maruani, G. Delgado-Barrio and S. Wilson, Progress in Theoretical Chemistry and Physics 19, Springer (2009)
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