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- W2086039368 abstract "Abstract A new equation for electron diffraction intensity has been derived in which the anharmonic distortion of the vibrational probability distribution function for an atom pair in the molecule is represented by a polynomial expansion. The polynomial coefficients were related to the Morse-like asymmetry constants a 3 and to the harmonic force constants by the diatomic approximation. With this equation, a simplified procedure for anharmonic analysis of diffraction data has been developed in terms of r e and a 3 for each atom pair and of the harmonic force constants. When applied to CO 2 this procedure gave a value r e (CO) of 1.1600(10) A, in excellent agreement with spectroscopic data. Fair agreement is also observed for the harmonic force constants. However, the derived value for a 3 (CO) of 1.35 A −1 differs significantly from the spectroscopic Morse parameter for the CO molecule (2.390 A −1 ). The results are also compared with those obtained earlier by a more rigorous intensity equation based on first-order perturbation theory." @default.
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- W2086039368 date "1983-09-01" @default.
- W2086039368 modified "2023-09-27" @default.
- W2086039368 title "A simple approach to the anharmonic structural analysis of molecules by electron diffraction" @default.
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- W2086039368 doi "https://doi.org/10.1016/0022-2860(83)85026-1" @default.
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