Atoms, Chemical Bonds and Bond Dissociation Energies by Sandor Fliszar

By Sandor Fliszar

Chemical bonds, their intrinsic energies in ground-state molecules and the energies required for his or her genuine cleavage are the topic of this ebook. the idea, modelled after an outline of valence electrons in remoted atoms, explains how intrinsic bond energies rely on the quantity of digital cost carried by means of the bond-forming atoms. It additionally explains how bond dissociation is determined by those fees. whereas this idea vividly explains thermochemical balance, destiny study may benefit from a greater figuring out of bond dissociation: if we learn the way the surroundings of a molecule impacts its fees, we additionally find out how it modifies bond dissociation in that molecule. This essay is geared toward theoretical and physical-organic chemists who're searching for new views to previous problems.

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J. , 70, 537 (1992). [4] D. R. Hartree, "The Calculation of Atomic Structures", Wiley, New York, 1957; C. Froese Fischer, "The Hartree-Fock Method for Atoms: a Numerical Approach", Wiley, New York, 1977. [5J J. B. Mann, "Atomic Structure Calculations", Los Alamos Scientific Laboratory, University of California, Los Alamos, NM, Part I: HartreeFock Energy Results for the Elements Hydrogen to Lawrencium, 1967. Part II: Hartree-Fock Wave Functions and Radial Expectation Values, 1968. [6J E. Clementi and C.

6. 38) a 7 k ,v ne nn' The superscript "0" identifies values computed for the model. 38) we have t1E*a = t1E*o - ~t1(veff + 2Vnneff ). 39) It is usually not difficult to construct reasonable approximations for t1E:~ this is what popular approximate bond-additivity schemes d0 2 • So we have t1E:o. 40) describing the replacement of model densities, peer), and model internuclear distances, R k1 , by the values which are appropriate for the molecule under scrutiny. Cleverly selected references require small corrections.

CORE- VALENCE PARTITIONING OF MOLECULES 37 The term in brackets describes the interaction between Zk and all the charges found beyond its core region. (For an isolated atom, this term is simply V;e' eq. ) Now we know that the core electrons associated with Zk also interact with the charges of the valence region. First, they repel the valence electrons (this is the Ve~v term described for the atoms) and thus reduce the effective attraction exerted by the nuclear charge. In the model adopted here, that of a charged inner sphere of radius Tb surrounded by valence electrons, the nuclear~electronic attraction and this core~valence repulsion play similar physical roles, one interaction opposing the other, and are considered together.

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