Advances in quantum chemistry. / Volume 5 - download pdf or read online

By Per-Olov Löwdin

ISBN-10: 0120348055

ISBN-13: 9780120348053

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If we finally consider the third step of Eq. (23), it is clearthat the energy is further lowered due to the additional flexibility in the wave function permitting deformation of the atomic orbitals. Each of the three steps in Eq. (23) corresponds, therefore, to a lowering of the total energy. In order to carry out the program suggested in Section 11, it is now necessary to provide physical pictures to account for these lowerings. In the present section, this problem will be solved by partitioning the energy according to a geometric division of the molecule into atomic and bond regions; in Section V the same problem will be analyzed from an orbital viewpoint.

264, 1368. , and MASSE,J. L. (1955). Bull. Sac. Chim. , 625. BOWEN,E. J. (1963). Advan. Photochem. 1, 23. Strictly valid only for alternant hydrocarbons. Photochemical Reactivity of Organic Molecules 25 BROWN,R. , (1949). Australian J. Sci. 2A, 564. BROWN,R. D. and HARCOURT, R. D. (1959). J. Chem. ,3451. BURKITT, F. , COULSON, C. , and LONGUET-HIGGINS, H. C. (1951). Trans. Faraday SOC. 47, 553. Buu-Hoi, N. , and SANDORFY, C. (1951). Bull. Chim. France 18, 132. , and DAUDEL,R. (1967). , JAIN,D. V.

IV. The Origin of Binding in the Ground State A. Variational Considerations Let us focus our attention on the first two steps in Eq. (23), namely, the transition from QH to Q F H . Figure 3 gives two sets of curves. The dashed curves, an enlargement of Fig. 1, give the kinetic, potential, and total energies of the hydrogen atom trial function of Eq. ( I ) as functions of a, near the minimum, o! 0. The solid curves represent the analogous quantities which result for the molecule-ion if the FH trial function QFH(C) is used.

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Advances in quantum chemistry. / Volume 5 by Per-Olov Löwdin


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