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Read e-book online Methods in Computational Chemistry: Volume 2 Relativistic PDF

By Ian P. Grant (auth.), Stephen Wilson (eds.)

ISBN-10: 1461280443

ISBN-13: 9781461280446

ISBN-10: 1461307112

ISBN-13: 9781461307112

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Extra resources for Methods in Computational Chemistry: Volume 2 Relativistic Effects in Atoms and Molecules

Example text

Matrix Elements for General Many-Electron States We need now the connection between Clebsch-Gordan coefficients and Wigner's 3Jm symbols(lOO) '" m 3)_[" - 13 ]l/2(_1)h-h+h(_1)JJ

Additional formula The familiar expansion (27) with the (87) is of the form (84) and leads immediately to the effective interaction strength Xk(or:Pyb) = {jaJyk} {}PJ6k} Ir(KaKyk) Ir(Kp K6k ) x ( _1)k

Then if X k (af3yb) is the effective interaction strength of rank k, (88) for the Coulomb repulsion, (91) for the Gaunt interaction, or (101) for the transverse part of the covariant interaction, we find

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Methods in Computational Chemistry: Volume 2 Relativistic Effects in Atoms and Molecules by Ian P. Grant (auth.), Stephen Wilson (eds.)


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