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The Molecular Hamiltonian

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Abstract

In extending the many-electron Hamiltonian to a molecule, nuclei must be introduced. This poses serious problems, since nuclear theory is not in as advanced a state as electron theory; although simple models exist to explain nuclear properties, a serious treatment of the topic is beyond the scope of this book. Fortunately, many of the nuclear contributions to the Hamiltonian are much smaller than the corresponding electronic contributions and nuclei can usually be included quite satisfactorily using phenomenological arguments.

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Bibliography

The introduction of nuclei

  • Bethe and Salpeter: the justification for treating nuclei as Dirac particles with anomalous spins and magnetic moments is given on pages 193–194.

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  • Ramsey, N. F. (1953), Nuclear Moments, Wiley, New York.

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Spectroscopically useful Hamiltonians

  • Howard, B. J., and Moss, R. E. (1970), ‘The molecular Hamiltonian I. Nonlinear molecules’, Molec. Phys., 19, 433: the transformation of the Hamiltonian (Equation 10.3) from space-fixed to molecule-fixed coordinates.

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  • Howard, B. J., and Moss, R. E. (1971), ‘The molecular Hamiltonian II. Linear molecules’, Molec. Phys., 20, 147: the transformation to molecular coordinates for linear molecules, which present special problems.

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  • Wilson, E., Bright, Jr., Decius, J. C., and Cross, P. C. (1955), Molecular Vibrations, McGraw-Hill, New York: Chapter 11 describes the transformation to molecular coordinates for a nuclear Hamiltonian.

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Degenerate perturbation theory

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Examples of effective Hamiltonians and their use

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© 1973 R. E. Moss

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Moss, R.E. (1973). The Molecular Hamiltonian. In: Advanced Molecular Quantum Mechanics. Studies in Chemical Physics. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-5688-9_10

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  • DOI: https://doi.org/10.1007/978-94-009-5688-9_10

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-009-5690-2

  • Online ISBN: 978-94-009-5688-9

  • eBook Packages: Springer Book Archive

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