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Charge Distributions and Chemical Effects - A New Approach to the Electronic Structure and Energy of Molecules (Paperback, Softcover reprint of the original 1st ed. 1983)
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Charge Distributions and Chemical Effects - A New Approach to the Electronic Structure and Energy of Molecules (Paperback, Softcover reprint of the original 1st ed. 1983)
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The energy of a molecule can be studied with the help of quantum
theory, a satisfactory approach because it involves only basic and
clearly identified physical concepts. In an entirely different
approach, the molecular energy can be broken down into individual
contributions reflecting chemical bonds plus a host of subsidiary
"effects," like y-gauche, skew pentane, ring-strain, etc., giving
an overall picture in terms of topological characteristics. The
latter approach can be successful, particularly if a sufficient
number of particular topological situations have been parametrized
(which is an empir ical way of "understanding" chemistry), but also
contains the seed for difficulties. Indeed, the danger exists of
unduly ascribing a physical meaning to corrective terms whose
function is primarily to account in an empirical fashion for
discrepancies between "expected" and observed results. The link
between this type of empirical approach and the knowledge that the
ground state energy is uniquely determined by the electron density
is lost somewhere along the road, although some of the "steric
effects" are here and there vaguely traced back to electronic
effects. The approach presented in this monograph goes back to the
fundamen tals in that it is exclusively based on interactions
involving nuclear and electronic charges. Confining the study to
molecules in their equilibrium geometry, the problem of molecular
energies is reduced to its electrostatic aspects, explicitly
involving local electron populations."
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