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The bond additivity of Compton profiles and momentum densities for simple molecules. I. Compton profilesa)
1.P. Eisenberger and W. C. Marra, Phys. Rev. Lett. 27, 1413 (1971).
2.Paul E. Cade and W. H. Henneker, “The bond additivity of Compton profiles and momentum densities for simple molecules. II. Momentum densities” (to be published).
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5.Localization and Delocalization in Quantum Chemistry, Vols. 1 and 2, edited by O. Chalvet, R. Daudel, S. Diner, and J. P. Malrieu (Reidel, Dordrecht, Netherlands, 1975, 1976).
6.The index is purposely vague. We envision an index which is not a single number which can so easily mask regions which cancel. We prefer that the index be a function of q in the case of Compton profiles.
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11.I. R. Epstein and A. C. Tanner, in The Compton Effect, edited by B. G. Williams (McGraw‐Hill, New York, 1977), pp. 209–233.
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23.R. A. Tawil and S. R. Langhoff, J. Chem. Phys. 83, 1572, 2745 (1975).
24.The Compton profile obtained via the calculations of Tawil and Langhoff is only slightly different if their RHF result is used instead of the CI Compton profile [for example, is 3.471 (CI) vs 3.501 (RHF), is 2.953 (CI) vs 2.962 (RHF); and gives 1.754 in both cases].
25.Epstein does not report his total Compton profile8 for but this is apparently the same result given later by Roux and Epstein [Chem. Phys. Lett. 18, 18 (1973)] and their minimal Slater‐type function result is consistently lower and broader than the result of Tawil and Langhoff. The latter calculation is at double‐zeta‐plus‐polarization level in terms of Gaussianlobe functions. However, this difference between the two total Compton profiles for is of the order of 5%, whereas the difference in the Compton profiles is more like 10%–15% which raises the possiblity that localization differences might also be involved (in addition to differences in basis set representation). In this vein the total Compton profile Roux and Epstein give for (a minimal basis‐set effort) is compared with the results obtained by the authors and again the near Hartree‐Fock result is more sharply peaked and significantly narrower than the minimal basis‐set result with a difference of about5% at
26.R. J. Weiss and J. L. Illinger, Philos. Magn. 27, 989 (1973).
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