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Correlation coefficients for electronic wavefunctions of atoms in S-states and linear molecules

✍ Scribed by Werner A. Bingel

Publisher
Elsevier Science
Year
1970
Tongue
English
Weight
226 KB
Volume
5
Category
Article
ISSN
0009-2614

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✦ Synopsis

The connection between the correlation coefficients previously discussed by Kutzelnigg. de1 Re and Berthier and the correlation factors introduced by McWeeny is determined. The correlation coefficients are then discussed for some special cases. It is show that for atoms in S-states the angular corretation coefficient 7 is completely determined by tine Z = 0 and 1 contributions of the e_xpansion of the pair density a(f I. r2) in Legendre polynomials, For linear molecules the equatorial correlation coefEicient 7, can be expressed solely by the X = 0 and 1 contributions of the Fourier expansion of 4rl.r2) in terms of cos x(cp,-(02).

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