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Linnett's double quartet theory and localised orbitals

Salter-Duke, Brian J. (1987). Linnett's double quartet theory and localised orbitals. Journal of Molecular Structure: THEOCHEM,152(3-4):319-330.

Document type: Journal Article
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Title Linnett's double quartet theory and localised orbitals
Author Salter-Duke, Brian J.
Journal Name Journal of Molecular Structure: THEOCHEM
Publication Date 1987
Volume Number 152
Issue Number 3-4
ISSN 0166-1280   (check CDU catalogue open catalogue search in new window)
Scopus ID 2-s2.0-45949121259
Start Page 319
End Page 330
Total Pages 12
Place of Publication Netherlands
Publisher Elsevier BV
Field of Research 0307 - Theoretical and Computational Chemistry
Abstract The correspondence between the Linnett double quartet (LDQ) theory and the centroids of charge of localised orbitals is extended to utilise Linnett's concept of formal charges, to discuss distortions from purely tetrahedral arrangements, to use restricted as well as unrestricted Hartree-Fock wave functions and, finally, to discuss a common class of closed shell molecules. The implications of this approach for the understanding of the computational non-paired spatial orbital (NPSO) method are explored.
DOI http://dx.doi.org/10.1016/0166-1280(87)80072-6   (check subscription with CDU E-Gateway service for CDU Staff and Students  check subscription with CDU E-Gateway in new window)
 
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Created: Fri, 29 Aug 2014, 20:30:44 CST by Anthony Hornby