Effects of Electron Correlation in X‐Ray and Electron Diffraction. IV. Approximate Treatment for Many‐Electron Atoms

Gavin, R. M.; Bartell, Lawrence S.

Effects of Electron Correlation in X‐Ray and Electron Diffraction. IV. Approximate Treatment for Many‐Electron Atoms

dc.contributor.author	Gavin, R. M.	en_US
dc.contributor.author	Bartell, Lawrence S.	en_US
dc.date.accessioned	2010-05-06T23:24:30Z
dc.date.available	2010-05-06T23:24:30Z
dc.date.issued	1966-12-15	en_US
dc.identifier.citation	Gavin, R. M.; Bartell, L. S. (1966). "Effects of Electron Correlation in X‐Ray and Electron Diffraction. IV. Approximate Treatment for Many‐Electron Atoms." The Journal of Chemical Physics 45(12): 4700-4703. <http://hdl.handle.net/2027.42/71228>	en_US
dc.identifier.uri	https://hdl.handle.net/2027.42/71228
dc.description.abstract	A simple scheme is proposed for predicting effects of electron correlation on intra‐atomic electron—electron radial distribution functions and on intensities of x rays scattered by gas atoms. It makes use of a relationship connecting the Coulomb hole function for an electron pair with the corresponding correlation energy. The method is applied to the beryllium atom in its ground state. Results compare favorably with results calculated directly from correlated and Hartree—Fock wavefunctions.	en_US
dc.format.extent	3102 bytes
dc.format.extent	265241 bytes
dc.format.mimetype	text/plain
dc.format.mimetype	application/pdf
dc.publisher	The American Institute of Physics	en_US
dc.rights	© The American Institute of Physics	en_US
dc.title	Effects of Electron Correlation in X‐Ray and Electron Diffraction. IV. Approximate Treatment for Many‐Electron Atoms	en_US
dc.type	Article	en_US
dc.subject.hlbsecondlevel	Physics	en_US
dc.subject.hlbtoplevel	Science	en_US
dc.description.peerreviewed	Peer Reviewed	en_US
dc.contributor.affiliationum	Department of Chemistry, University of Michigan, Ann Arbor, Michigan	en_US
dc.description.bitstreamurl	http://deepblue.lib.umich.edu/bitstream/2027.42/71228/2/JCPSA6-45-12-4700-1.pdf
dc.identifier.doi	10.1063/1.1727558	en_US
dc.identifier.source	The Journal of Chemical Physics	en_US
dc.identifier.citedreference	L. S. Bartell and R. M. Gavin, J. Am. Chem. Soc. 86, 3493 (1964), Paper I; J. Chem. Phys. 43, 856 (1965), Paper II. Note that Eq. (15) of Paper I contains an error. The equation should read ∑nV̄ni=−Ze2∫0∞D(r)rdr. It is worth noting in the same reference, also, that according to the definition of P(r), the double sum ∑i∑j≠iV̄ij=e2∫0∞P(r)rdr of Eq. (16) expresses twice the average electron‐electron potential energy. It is this convention which introduces the factor of 1∕4 into Eq, (3) of the present paper.	en_US
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dc.identifier.citedreference	D. F. Tuan and O. Sinanoğlu, J. Chem. Phys. 41, 2677 (1964).	en_US
dc.identifier.citedreference	L. Brillouin, Actualites Sci. Ind. No. 159 (1934); J. Goodisman and W. Klemperer, J. Chem. Phys. 38, 721 (1963); M. Karplus and H. J. Kolker, 38, 1263 (1963).	en_US
dc.identifier.citedreference	S. F. Boys, Proc. Roy. Soc. (London) A201, 125 (1950).	en_US
dc.identifier.citedreference	K. J. Miller and K. Ruedenberg, J. Chem. Phys. 43, S88 (1965); A. Weiss, Phys. Rev. 122, 1826 (1961).	en_US
dc.identifier.citedreference	R. M. Gavin, Jr. and L. S. Bartell, J. Chem. Phys. 44, 3687 (1966).	en_US
dc.identifier.citedreference	D. R. Chipman and L. D. Jennings, Phys. Rev. 132, 728 (1963).	en_US
dc.owningcollname	Physics, Department of

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