Abstract
Probabilities in momentum space for the benzene molecule are calculated for two cases: An ordinary benzene molecule, and benzene with a bound positron which is coalesced with one of the electrons. The former probability is related to the Compton scattering profile; the latter, to angular correlation measurements made in positron annihilation experiments. In this work we make two comparisons on the basis of quantum mechanical calculations; a) between Compton scattering and positron annihilation results, and b) among the several possible positron annihilation results associated with different symmetries for the positronic molecular orbital (PMO). The Compton scattering results are found to be similar to the positron annihilation results for the more symmetrical PMOs; and all these are quite different from the positron annihilation results for the less symmetrical PMOs. A suggestion for a crucial experiment is made.
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The effect of the core electrons is less pronounced for the probability function Γ cs (k) than for the radial distribution function,k 2∫Γ cs (k)dω (the integration is over the anglesu andv). For the latter function, the core electrons make a contribution which is small but not insignificant fork>2a.u., and they must be dealt with properly if quantitative information is desired [I.R. Epstein: J. Chem. Phys.53, 4425 (1970);
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Some preliminary test calculations show that a carbon is electron makes a contribution to Γ PA which is less than 1% that of a 2s electron fork≦3 a.u.
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Supported in part by the U.S. National Science Foundation under grant No. GP12283, by the Petroleum Research Fund of the Americal Chemical Society under grant No. 6954-AC6, and by the Marquette University Committee on Research.
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Schrader, D.M., Kim, J.K. Momentum distribution in benzene: A comparison of compton scattering and positron annihilation. Appl. Phys. 4, 249–256 (1974). https://doi.org/10.1007/BF00884236
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DOI: https://doi.org/10.1007/BF00884236