Ab Initio Valence Calculations in Chemistry by D. B. Cook

By D. B. Cook

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3 . 3 ) . Note that i f any λ. appears more than once the function Φ i s zero. Within the orbital model then, the Pauli principle reduces to "spin-orbitals can be, at most, singly occupied" or "spatial orbitals can contain either one electron, or two electrons with opposite spin". The converse i s also true; anti-symmetric so that i f we always work with determinants of spin-orbitals we can be sure that our approximate wave function s a t i s f i e s the Pauli principle and we can concentrate our attention on the solution of the Schrödinger equation.

Solutions of the RHF equations for atoms He through Krypton are described and tabulated in "Ab initio Computations in Atoms and Molecules" IBM Journal Research and Development 9^ 2 (1965) by E. R. B. 00). 1 THE MOLECULAR ORBITAL AND VALENCE BOND METHODS SURVEY OF THE MOLECULAR ORBITAL AND VALENCE BOND METHODS In order to satisfy our conditions that valence theory should be a theory of changes in electron distribution on bonding, and to remain within an orbital theory, the atomic orbitals will be the basis of a description of molecular electronic structure.

X) = μ, (r)C(s). 7) guarantees that any n-electron molecular wave function can be expanded as a linear combination of determinants of spin-orbitals. The model partitioning of the Hamiltonian ensures that the functions μ, are, in principle, a complete set, since they are solutions of a one-electron The orbital Schrödinger equation. 7) (the model for represents in which, an application for practical number of determinants) 37 molecular of the reasons, is limited. -O. , 97_ 1474-1520 (1955) has a rather general discussion of orbital expansions and the determinantal method in density matrix language (note that Lowdin's density function gamma is our density function rho divided by p!

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