Download e-book for kindle: Advances in quantum chemistry. / Volume 5 by Per-Olov Löwdin

By Per-Olov Löwdin

ISBN-10: 0120348055

ISBN-13: 9780120348053

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The contributions of various properties arising from the “ remainder ” of Eq. (24), which furnish Step (Ib) of Eq. (25), can also be assessed without difficulty. These steps are illustrated by the diagrams given in Fig. 2. The five parts exhibit plots for the following quantities along the internuclear axis: a b i~A~H(l)+B~H(l)l $fH - UNSHARED DENSITY AVERAGE C qHqH i/A~,,(l)+E&(l)~ INTERFERENCE d - 7 7 - P @7:. - @H : DEFORMATION CONTRACTION e MOLECULAR DENSITY Fig. 2. Transition from atomic density to molecular density according to Eq.

The only objective we have here is to partition the total integral into local contributions whose quantitative behavior can be consistently analyzed so that one can thereby deduce the behavior of the total kinetic energy integral. T o this end, Eq. (28) is by far the more practical expression because, in this representation, every volume element makes a positive contribution to the kinetic energy integral. In contrast, in Eq. (27) positive and negative local contributions arise which make the reasoning much more difficult.

Soc. 87,2046. ITOH,R. (1957). J . Phys. Japan 12, 644, 809. ITOH,R . (1958). J . Phys. 13, 389. 26 R. Daudel ITOH,R. (1959). J. Phys. Japan 14, 1224. , and PORTER, G. (1961). Proc. Roy. SOC. 260, 13. LAIDLER, K. J. (1955). “The Chemical Kinetics of Excited States,” p. 41. Oxford Univ. Press, London and New York. 0. , and DE CAIN,J. H. (1965). J. Am. Chem. 87,2945. LETSINGER, R. , TAMSAY, MALRIEU, J. P. (1966). Photochem. Photobiol. 5, 291. MASSE,J. L. (1954). Compt. Rend. 258, 1320. MAYER, J. E.

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


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