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- W4251997345 abstract "Fully-variational spin-coupled calculations on various systems (ScCH, TiCH, C2H2, N2, and C2H4) are used to illustrate factors which favor either the bent bond model or the symmetry separated (σ+π) model of multiple bonding. For systems that are not well described by a single mode of spin coupling, the degree of flexibility in the total spin function can be more important than the number of degrees of freedom in the orbitals. Furthermore, restricting the number of correlated electrons has a more deleterious effect on the spin flexibility of the σ+π model than on its bent bond alternative. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 223–229, 1999" @default.
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- W4251997345 date "1999-01-01" @default.
- W4251997345 modified "2023-09-27" @default.
- W4251997345 title "Bent‐bond versus separated‐bond models: A spin‐coupled survey for a few organic and inorganic systems" @default.
- W4251997345 doi "https://doi.org/10.1002/(sici)1097-461x(1999)74:2<223::aid-qua17>3.3.co;2-t" @default.
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