Correlations between tetrahedrally localized orbitals

It is shown that correlations between neighboring tetrahedral orbital contribute about twice as much to the valence shell correlation energies of neon and methane, as the correlations within the four doubly occupied (“bonds”) tetrahedral pairs. “Non-bonded attractions” are thus not negligible but ma...

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Bibliographic Details
Published in:Chemical physics letters 1968-04, Vol.1 (13), p.699-702
Main Authors: Sinanoğlu, Oktay, Skutnik, Bolesh
Format: Article
Language:English
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Summary:It is shown that correlations between neighboring tetrahedral orbital contribute about twice as much to the valence shell correlation energies of neon and methane, as the correlations within the four doubly occupied (“bonds”) tetrahedral pairs. “Non-bonded attractions” are thus not negligible but may be an important part of the correlation energies of saturated molecules.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(68)80125-3