By Ellinger Y., Defranceschi M.(eds.)
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Then we discuss the energy dependence of the regular solution of the radial equation near the origin in the case of hydrogen-like as well as polyelectronic atoms. This dependence w i l l t u r n out to be the most significant aspect of the radial equation for the description of the optimum orbitals in molecules. 19 Y. Ellinger and M. ), Strategies and Applications in Quantum Chemistry, 19–37. © 1996 Kluwer Academic Publishers. Printed in the Netherlands. 20 C. CHAVY ET AL. 1. HYDROGEN-LIKE ATOMS In the case of hydrogen-like atoms the Schrödinger equation can be written as (in atomic units) : where T represents the kinetic energy operator, Z the nuclear charge, -Z/r the Coulomb electron-nuclear attraction, e the energy and the orbital.
Acta 12,405(1968). Huzinaga . Gaussian basis sets For molecular calculations, Physical Sciences data 16, Elsevier, 1984. 12. Pernot, Chem. Phys. 90, 271 (1984). 13. Ahlrichs, Phys. Rev. 64 , 2706 (1976) This page intentionally left blank. A Coupled MCSCF-Perturbation Treatment for Electronic Spectra O. PARISEL and Y. S. et Observatoire de Paris, 24 rue Lhomond, F. 75231 Paris Cedex 05, France 1. 1. PURE VARIATION OR PERTURBATION APPROACHES Despite continuous efforts over many decades, the determination of accurate wavefunctions and energies for polyatomic systems remains a challenging problem.
Rossi and E. Tiezzi Eds. Elsevier, Amsterdam (1991). P. Grigolini, "Quantum Irreversibility and Measurement". University press (1993). Toute tentative de faire rentrer les questions chimiques dans le domaine des doctrines mathématiques doit être réputée jusqu'ici, et sans doute à jamais, profondement irrationnelle, comme étant antipathique à la nature des phénomènes: elle ne pourrait découler que d'hypothèses vagues et radicalement arbitraires sur la constitution intime des corps, ainsi que j'ai eu occasion de l'indiquer dans les prolégomènes de cet ouvrage.