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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Example text

The solid curves represent the analogous quantities which result for the molecule-ion if the FH trial function QFH(C) is used. In comparing the two sets of curves, we note the following characteristics: (a) The overaN behavior of the H i curves is very similar to that of the H atom curves. The interatomic interactions merely result in a moderate shqt of the curves. (b) The kinetic energy curve is “ responsible ” for the characteristics of the shqt in the total energy curve: For any a, there is a decrease in the kinetic energy and an increase in the potential energy, such that the former outweighs the latter.

The sum of the two, containing all interactions of the electronic charge in the atomic regions, is illustrated in the third row of the first column. The first two rows of the second column of Fig. 5 illustrate the two kinds of nuclear attractions operative upon the “ bond part” of the electron cloud : The first is the interaction of each nucleus with the electronic charge in the bond region adjacent to it; the second is the interaction of each nucleus with the electronic cloud in the bond region opposite it.

The results of Tables I1 and 111 showed that the same interpretation is valid for all values of 5. c Binding and Antibinding in H: 53 (b) Because the kinetic energy curve is lowered, the variation principle requires the contraction towards the two nuclei, embodied in Step (11), which establishes the virial relationship, as required for a scale variation. This contraction is characterized by two features: The lowering of the total energy is due to the potential energy which decreases below the atomic value; whereas the kinetic energy increases above the atomic value.

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


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