By Brian T. Sutcliffe (auth.), Professor Dr. Zvonimir B. Maksić (eds.)

"Imagination and wise guesswork are robust tools for buying medical wisdom . . . " 1. H. van't Hoff The final a long time have witnessed a speedy development of quantum chemistry and an enormous elevate within the variety of very exact ab initio calculations of the digital constitution of molecules yielding result of admirable accuracy. This dramatic development has opened a brand new degree within the quantum mechanical description of subject on the molecular point. within the first position, hugely exact effects offer critical assessments of the quantum mecha­ nics. Secondly, glossy quantitative computational ab initio equipment will be synergetically mixed with a variety of experimen­ tal recommendations hence permitting certain numerical characterization of molecular houses greater than ever expected past. besides the fact that, the position of concept isn't really exhausted in disclosing the elemental legislation of Nature and creation of ever expanding units of knowledge of excessive accuracy. It has to supply also a method of systematization, popularity of regularities, and ratio­ nalization of the myriads of validated evidence warding off during this means whole chaos. extra difficulties are represented by way of molecular wavefunctions supplied by means of the fashionable high-level computational quantum chemistry tools. They contain, in precept, all of the details on molecular procedure, yet they're so immensely complicated that cannot be instantly understood in basic and bodily significant phrases. either one of those elements, categorization and interpretation, demand conceptual types which can be ideally pictorial, obvious, intuitively beautiful and well-founded, being occasionally worthy for semi­ quantitative purposes.

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In the present case this sort of thing can also be done for the t i . i = 11, 12 and 13, by associating each orbital with a proton spin variable, leaving the nitrogen spin "bare". Usually things would be a bit more complicated for the nuclei and the general theory of the symmetric group would have to be deployed to construct approximate functions. It should be noted too, that distinctly different functional forms would emerge for the problem if one or more protons were replaced by deuterons, as deuterons are bosons.

Of course this does not mean that E(q) must have the same "classical" value at one isomer as it has at another, all that it means is that E(q) must provide the same mapping rule, independently of any particle names that may have been used for the nuclei in the part of the calculations generated by Eq. 20) in which they are identified and moved as classical particles. It is perfectly possible too that l/I(z, q) if evaluated at some isomeric geometry, is, in some well defined sense, negligibly small.

3) that the dipole operator when expressed in space-fixed coordinates is also of odd parity. Expectation values of the dipolelength operator between eigenfunctions of the space-fixed Hamiltonian therefore The Concept of Molecular Structure 13 vanish, because the effect of the inversion operator on an eigenfunction is, at most, to change its sign and hence the product of a pair of functions has unchanged sIgn. This means that on the face of it, quantum mechanics predicts that no molecule can have a permanent dipole moment or exhibit optical activity.

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