Titlebook: Atoms, Chemical Bonds and Bond Dissociation Energies; Sándor Fliszár Book 1994 Springer-Verlag Berlin Heidelberg 1994 Atom.atoms.bond diss

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This Chapter presents numerical applications. Atomization energies are calculated and compared with experimental results. Saturated, olefinic and benzenoid hydrocarbons are examined in detail, as well as selected ethers and carbonyl compounds.

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Applications,This Chapter presents numerical applications. Atomization energies are calculated and compared with experimental results. Saturated, olefinic and benzenoid hydrocarbons are examined in detail, as well as selected ethers and carbonyl compounds.

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Core and Valence Regions of Atoms,esides in the valence region—such a core-valence separation is by no means obvious. Indeed, no electron can be assigned to any region in particular because each individual electron occupies the entire atom. Fortunately, we can benefit from the notion of . electron density. The particles are not at r

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The Chemical Bond,as the merit of offering a fresh insight into problems of chemical interest: bonds and bond energies. Bond dissociation energies are even more important, for that matter, because of their role in the interpretation of chemical reactions, but an understanding of bond energies in unperturbed ground-st

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Electronic Charge Distributions, in a number of ways. In the familiar contour map type [1], for example, contours corresponding to various values of the charge density (or of its difference with respect to the superposition of the free atoms) are plotted for different points in a specified plane of the molecule [2]–[6]. This type

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Assessment,rtree-Fock theory, our approach ends up with a formalism, reminiscent of that given by Thomas-Fermi theory, featuring the electrostatic potentials at the nuclei. Both for ground-state atoms and molecules at equilibrium in the Born-Oppenheimer approximation, the total (kinetic + potential) energies a

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Assessment, of atomic terms, we achieve an effective bond-by-bond partitioning of a molecule—.— carrying a vivid operational mathematical representation of chemical bonds and their intrinsic energies in molecules at equilibrium.

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Atoms, Chemical Bonds and Bond Dissociation Energies