By Sandor Fliszar

ISBN-10: 3540582371

ISBN-13: 9783540582373

ISBN-10: 3642514928

ISBN-13: 9783642514920

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 This essay is aimed toward theoretical and physical-organic chemists who're trying to find new views to outdated problems.

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J. Bartolotti, Proc. Natl. Acad. , 76, 2522 (1979). [15] K. Ruedenberg, J. Chem. , 66, 375 (1977). [16] P. Politzer, J. Chem. , 64, 4239 (1976); 69, 491 (1978). [17] P. Politzer and R. G. Parr, J. Chem. , 64,4634 (1976). [18] L. S. Bartell and L. O. Brockway, Phys. , 90, 833 (1953). [19] P. Politzer and K. C. Daiker, Chem. Phys. , 20, 309 (1973). [20] R. G. Parr, "Quantum Theory of Molecular Electronic Structure", Benjamin, New York, 1963. [21] N. Desmarais and S. Fliszar, to be published. [22] F.

Chern. , 75,809 (1981). 1 Scope This Chapter is about molecules. A molecule is a collection of nuclei ZIe, Zt, ... at rest (in the Born-Oppenheimer approximation) in a sea of fastmoving electrons. The nuclei can be identified and thus provide convenient reference marks. Each nucleus found in a molecule, say, Zie, can be viewed as the nuc1eus of a 'giant atom' extending over the entire molecule: Zk is surrounded by charges, just like in an ordinary atom, with the difference that motionless positive point charges are now part of its environment.

28). 28) reduces to E = EV + Eion. 28) describes the valence-region energy of a molecule, Ev,mol. 28) can be obtained as foilows. 5 The valence region energy A considerable simplification can be achieved with the help of Gauss' theorem. 28). Gauss' theorem teils us that if the charge of a subsheil is rigorously sphericaily symmetrical about a nucleus, the effect feit by a point charge 'outside' such a subsheil is though ail the 'inner' charge were concentrated at the nucleus to form a positively charged co re which acts as a point charge.

### Atoms, Chemical Bonds and Bond Dissociation Energies by Sandor Fliszar

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