Read e-book online Molecular Structure by Diffraction Methods Volume 1 PDF

By G., et al (The Chemical Society) Sim

ISBN-10: 0851865070

ISBN-13: 9780851865072

ISBN-10: 1847556744

ISBN-13: 9781847556745

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1967, 71, 856; see also refs. 49 and 526. 66 D. A. Kohl and L. S . Bartell, J. Chem. , 1969, 51, 2891, 2896. 61 (a) L. S. Theory and Accuracy 29 r , may here be the vector from an arbitrary origin to the m'th nucleus. The three last terms in equation (57) are thus nucleus-nucleus, electron-nucleus, and electron-electron contributions respectively. The elastically scattered intensity may be written where E(r) = r2 s p (r') [ s p ( r + r') dQ] dT/ (60) Dm(r), P(r), and E(r) may be obtained by MO calculations, and the theoretical intensity functions (57) or (59) may be compared with the corresponding experimental functions.

P. 2698; ( d ) S. P. Arnesen and H. M. , p. 2711; (e) L. S. Bartell and J. E . Jacob, J. Chem. , 1970, 53, 2231 ;cf) G . Gundersen and K. Hedberg, unpublished results for TeF,. I. L. K a l e and J . Karle, J. Chem. , 1950, 18, 963. (a) J. A. Hoerni, Phys. , 1956, 102, 1530; (b) A. C. Yates and A. Tenney, Phys. Rev. (A), 1972, 5, 2474. *O Various approaches have been chosen. Bonham and co-workers base the discussion on the Born series, Bartell and Wong use a partial wave expansion modified to handle systems without spherical symmetry, and Yates uses the theory developed in ref.

J. Anzer. Chem. ,1964, 86, 3493; (e) C. Tavard, D. Nicolas, and M. Rouault, J . Chim. , 1967, 64, 541; (f) D. T. Cromes and J. €3. Mann, J. Chem. , 1967, 47, 1892; (8)D. T. , 1969, 50, 4857; see also ref. 15g. l8 S. J. Cyvin, 'Molecular Vibrations and Mean Square Amplitudes', Universitetsforlaget, Oslo, and Elsevier, Amsterdam, 1968. l7 13 Theory and Accuracy where hih) = I0 1 if2r> lftl Ihlcos ( T i - 75) exp(-h215 s2) (26) Using the two first terms in (24) and the approximation the result is It has been shownlg that if a distance distribution corresponding to the ground state of the Morse oscillator is used for Pi&), the expression (27) is to a first approximation replaced by K~~ which may be called the asymmetry constant, is related to the constant a in the Morse potential and to the mean amplitude.

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Molecular Structure by Diffraction Methods Volume 1 by G., et al (The Chemical Society) Sim


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