THE CHEMICAL BOND THEORY I

I. Pauling, L. The Nature of the Chemical Bond. Application of Results Obtained from the Quantum Mechanics and from a Theory of Paramagnetic Susceptibility to the Structure of Molecules J. Am. Chem. Soc. 1931, 53, 1367-1400. 

During the period of a score of 3fears that has passed since the first and second editions of this book were written much progress has been made in the determination of the structures of molecules and crystals and in the development of the theory of the chemical bond. It is no longer possible to discuss in a short book all of the present body of knowledge about the structures of molecules and crystals. I have contented myself in this third edition with the presentation of general principles and the discussion of a rather small number of substances as examples. In some cases the old examples have been retained, and in others they have been replaced by new ones. 

The theory of the chemical bond, as presented in this book, is still far from perfect. Most of the principles that have been developed are crude, and only rarely can they be used in making an accurate quantitative prediction. However, they are the best that we have, as yet, and I agree with Poincar6 that it is far better to foresee even without certainty than not to foresee at all. ... 

I have felt that in writing on this complex subject my primary duty hould be to present the theory of the chemical bond (from my point of view) in as straightforward a way as possible, relegating the historical development of the subject to a secondary place Many references are included to early work in this field the papers on the electronic theory of valence published during the last twenty years are so numerous, however, and often represent such small differences of opinion as to make the discussion of all of them unnecessary and even undesirable. 

Valence bond (VB) theories or empirical valence bond (EVB) methods have been developed in order to solve this problem with bond potential functions that (i) allow the change of the valence bond network over time and (ii) are simple enough to be used efficiently in an otherwise classical MD simulation code. In an EVB scheme, the chemical bond in a dissociating molecule is described as the superposition of two states a less-polar bonded state and an ionic dissociated state. One of the descriptions is given by Walbran and Kornyshev in modeling of the water dissociation process.4,5 As... 

R.F. Nalewajski, Entropy descriptors of the chemical bond in information theory. I. Basic concepts and relations, Mol. Phys. 102 (2004) 531. 

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