Titlebook: Spin Eigenfunctions; Construction and Use Ruben Pauncz Book 1979 Plenum Press, New York 1979 Configuration Interaction.chemistry.energy.inf

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Construction of Spin Eigenfunctions from the Products of One-Electron Spin Functions,S., and S. as the sum of one-electron operators: . We can define in a similar way the step-up and step-down operators: . The square of the resultant spin operator is given again by the relation . It commutes with any of the three components. For convenience we shall look for simultaneous eigenfuncti

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Construction of Spin Eigenfunctions from the Products of Two-Electron Spin Eigenfunctions,ociated with inner shells, lone pairs, or chemical bonds occur as basic building blocks in the formation of a many-electron wave function. It is, therefore, important to construct a many-electron spin eigenfunction in such a way that pairs of electrons occur in a natural way.

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Spin-Paired Spin Eigenfunctions,scheme is that we couple the spins of the pairs of electrons (1, 2), (3, 4), ..., (2g — 1,2.) to singlets and the remaining . electrons are coupled to the maximum spin multiplicity: . ½. This type of spin coupling has special importance in the valence bond (VB) method. We can build up a system of sp

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Representations of the Symmetric Group Generated by the Spin Eigenfunctions, shapes. The notion of the Young tableau was helpful for the construction of the orthogonal and natural representation. In this chapter we shall consider the behavior of the spin eigenfunctions under the operations of the permutations of the electronic coordinates, and we shall show that they genera

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Combination of Spatial and Spin Functions; Calculation of the Matrix Elements of Operators,ions. The next subject was the representations of the symmetric group generated by the spin eigenfunctions. Now we have reached the heart of the matter: we shall consider .-electron wave functions that contain both the spatial and spin variables, satisfy the ., and are eigenfunctions of S.. The prin

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