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Download PDF by D. B. Cook: Ab Initio Valence Calculations in Chemistry

By D. B. Cook

ISBN-10: 0408705515

ISBN-13: 9780408705516

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Sample text

13) ( C C )rs The integrals involving the basis functions χ. and the electron repulsion operator g(1,2) have been abbreviated to (ki,,rs) where (U,rs) = fdr 1 fdr 2 x k (r 1 ) Xjl (r 1 )è(l,2)x r (r 2 )x s (r 2 ) The matrix H i s u s u a l l y r e f e r r e d t o as t h e Hamiltonian matrix one-electron and t h e b a s i s f u n c t i o n i n t e g r a l s as the electron repulsion two-electron integrals. 11) with respect to variations in the coefficients consistent with the normalisation and orthogonality of the functions φ..

S are combined to form MO f s.

Functions are determinants of orbit als. 6 that the optimisation of both the Orbitals in Φ. and the linear coefficients D. 1) and optimise the orbitals of the determinant. This is the Molecular Orbital (MO) method and we use the symbol ψ. to represent a typical spatial MO in place of the general orbital notation μ. (cf. φ. for AO f s). 1) and optimise the linear coefficients D. for a fixed spatial orbitals. set of As we have noted previously, this is one mathematical formulation of the familiar Valence Bond (VB) method.

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


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