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If the structure of a compound is known, the empirical bond valence - bond length correlation of Eq. 2 can be used to estimate the bond valences from their observed bond lengths. Eq. 1 can then be used to check that the structure is chemically valid; any deviation between the atomic valence and the bond valence sum needs to be accounted for.
The main insight of the AKLT paper was that this construction could be generalized to obtain exactly solvable models for spin sizes other than 1/2. Just as one end of a valence bond is a spin 1/2, the ends of two valence bonds can be combined into a spin 1, three into a spin 3/2, etc.
The bond orders (valences), obtained from the bond lengths by the bond valence method, sum up to 2.01 at Fe and 3.99 at Ti; which can be rounded off to oxidation states +2 and +4, respectively: Balancing redox
In modern valence bond (VB) theory calculations, Chirgwin–Coulson weights (also called Mulliken weights) are the relative weights of a set of possible VB structures of a molecule. Related methods of finding the relative weights of valence bond structures are the Löwdin [1] and the inverse weights. [2]
One of Pauling's examples is olivine, M 2 SiO 4, where M is a mixture of Mg 2+ at some sites and Fe 2+ at others. The structure contains distinct SiO 4 tetrahedra which do not share any oxygens (at corners, edges or faces) with each other. The lower-valence Mg 2+ and Fe 2+ cations are surrounded by polyhedra which do share oxygens.
When one electron is removed from an sp 3 orbital, resonance is invoked between four valence bond structures, each of which has a single one-electron bond and three two-electron bonds. Triply degenerate T 2 and A 1 ionized states (CH 4 +) are produced from different linear combinations of these four structures. The difference in energy between ...
Thus, each sulfur atom is hexavalent or has valence 6, but has oxidation state +5. In the dioxygen molecule O 2, each oxygen atom has 2 valence bonds and so is divalent (valence 2), but has oxidation state 0. In acetylene H−C≡C−H, each carbon atom has 4 valence bonds (1 single bond with hydrogen atom and a triple bond with the other ...
[1] [2] [3] For the number of chemical bonds of atoms, the term "valence" is used (Fig. 1). For both atoms and larger species, the number of bonds may be specified: divalent species can form two bonds; a trivalent species can form three bonds; and so on. [4]