The effect of temperature on the electron diffraction pattern of a diatomic molecule is considered from the standpoint of the simple kinematic scattering theory utilizing a quartic vibrational potential. The potential is obtained by an expansion of ħ2J( J+1)/2μr2+D exp[-2a(r-re)]-2D exp[-a(r-re)] about its minimum value r0. The second-order wavefunction for the nth vibrational and 7th rotational state of the system has been obtained, and expressions for the electron diffraction quantities rg, le 2, and M (s) have been computed. General results for the quantity M (s) utilizing the approximate eigenfunctions of the complete Morse potential and incorporating an approximate treatment of the effect of centrifugal stretching are also presented. Explicit expressions for M (s) for the first three vibrational states as derived by this treatment are given. Appropriate sums over all the vibrational and rotational states have been carried out to obtain the temperature dependence for the above quantities. Estimates of the effect of temperature on the parameters rg and Ie 2 at 300° and 1500°K for representative diatomic molecules are given.
R. A. Bonham and J. Peacher, "Theory of the Effect of Temperature on the Electron Diffraction Patterns of Diatomic Molecules," The Journal of Chemical Physics, vol. 38, no. 10, pp. 2319-2325, American Institute of Physics (AIP), May 1963.
The definitive version is available at http://dx.doi.org/10.1063/1.1733503
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