Molecular Vibrational Overlap Integrals

Abstract

NICHOLLS1 has recently suggested a method for obtaining vibrational integrals for diatomic molecules. If the overlap integrals connecting electronic states A and C and states B and C are known, from experiment or by calculation, the integrals connecting states A and B are given by summed over all vibrational levels ν″ of the electronic state C. It is our purpose to point out that this formula is not exactly true and to present the results of a model calculation designed to investigate its validity.

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References

  1. 1

    Nicholls, R. W., Nature, 219, 151 (1968).

  2. 2

    Cooley, J. W., Math. Computation, 15, 363 (1960).

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BENNETT, R., SOMERVILLE, W. Molecular Vibrational Overlap Integrals. Nature 223, 489–490 (1969). https://doi.org/10.1038/223489a0

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