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Relationship of correlation energy and size
Author(s) -
Ang M. H.,
Yates K.,
Csizmadia I. G.,
Daudel R.
Publication year - 1981
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560200404
Subject(s) - correlation , electronic correlation , simple (philosophy) , moment (physics) , work (physics) , atomic physics , measure (data warehouse) , energy (signal processing) , limit (mathematics) , electron , electron density , molecule , chemistry , statistical physics , physics , quantum mechanics , mathematics , mathematical analysis , philosophy , geometry , epistemology , computer science , database
Analysis of available data on atoms has led to a relatively simple empirical relationship between the correlation energy and second moment < r 2 >, a measure of the size of the electron density. With the aid of this simple relationship it is possible to predict correlation energies with fair accuracy given the SCF or Hartree–Fock limit values for the size of the electron density. Preliminary extensions of this work to two‐ and ten‐electron molecules indicate that it may be possible to predict molecular correlation energies to semiquantitative accuracy from SCF data on the electronic distribution.