Download Atoms, Chemical Bonds and Bond Dissociation Energies by Sandor Fliszar PDF

By Sandor Fliszar

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

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Extra resources for Atoms, Chemical Bonds and Bond Dissociation Energies

Example text

76, 574 (1982); F. W. King, M. A. LeGore, and M. K. Kelly, J. 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.

The difference contains part of the molecular bin ding energy. E= = energy of all the isolated ground-state atoms minus the ground-state energy of the molecule LEttom - E mol . 19) k It follows immediately from eqs. 20) 36 CHAPTER 2. 20) offers an atom-by-atom partitioning of the molecular binding energy. 20) is that it does not imply any spatial partitioning of the molecule. 18) is instrumental in the theory of bond energies. E: is convenient for comparisons with experimental results. 15) far Ek refers to a bare nudeus, Zk, in the field of all the electrons and all the other nudei.

Chim. Acta, 24, 1 ( 1972). [14] R. G. Parr, S. R. Gadre, and L. 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.

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