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Variational biorthogonal valence bond descriptions of 1,3-dipoles

✍ Scribed by Nathaniel O. J. Malcolm; Joseph J. W. McDouall

Publisher: John Wiley and Sons
Year: 1994
Tongue: English
Weight: 439 KB
Volume: 15
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540151206

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✦ Synopsis

The variational biorthogonal valence bond method is applied to the r-electrons of six 1,3-dipoles (CH,N,, HCNO, CH,NHO, N,O, 0,, NO,). The results are compared with those from other valence bond techniques, including a detailed comparison with the spin-coupled valence bond approach. For CH, N,, HCNO, CH,NHO, and N,O, zwitterionic structures are predicted and it is shown that the variational biorthogonal valence bond method leads to orbitals and configuration weights which are essentially indistinguishable from those of the spin-coupled valence bond method. However, for 0, and NO, the techniques give contradictory results. The biorthogonal valence method predicts 0, and NO, to be spin-paired diradicals. Evidence from other calculations on 0, is discussed.

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