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Variational Biorthogonal Valence Bond Descriptions of 1,3-Dipoles by Nathaniel O. J. Malcolm; Joseph J. W. McDouall is a Chemistry article available to read on EtoBox.

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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.

Who reads Variational Biorthogonal Valence Bond Descriptions of 1,3-Dipoles?

Author

Nathaniel O. J. Malcolm; Joseph J. W. McDouall

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

1994

Language

EN

Field

Chemistry (Physical Sciences)