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- W2080999074 abstract "Abstract Localized bonding schemes and their weights have been obtained for the π‐electron system of nitrone by expanding complete active space self‐consistent field wave functions into a set of Slater determinants composed of orthogonal natural atomic orbitals (NAOs) of Weinhold and Landis (Valency and Bonding: A Natural Bond Orbital Donor‐Acceptor Perspective, 2005). Thus, the derived bonding schemes are close to orthogonal valence bond structures. The calculated sequence of bonding scheme weights accords with the sequence of genuine resonance structure weights derived previously by Ohanessian and Hiberty (Chem Phys Lett 1987, 137, 437), who employed nonorthogonal atomic orbitals. This accord supports the notion that NAOs form an appropriate orthogonal one‐electron basis for expanding complete active space self‐consistent field wave functions into meaningful bonding schemes and their weights. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007" @default.
- W2080999074 created "2016-06-24" @default.
- W2080999074 creator A5067094701 @default.
- W2080999074 date "2007-04-03" @default.
- W2080999074 modified "2023-10-12" @default.
- W2080999074 title "Orthogonal natural atomic orbitals form an appropriate one-electron basis for expanding CASSCF wave functions into localized bonding schemes and their weights" @default.
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- W2080999074 doi "https://doi.org/10.1002/jcc.20718" @default.
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