The Atom-Atom Potential Method: Applications to Organic by Dr. Alexander J. Pertsin, Professor Alexander I.

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By Dr. Alexander J. Pertsin, Professor Alexander I. Kitaigorodsky (auth.)

The heritage of physics furnishes many examples of the way an easy semiem­ pirical technique, primarily in keeping with intuitive issues, may well turn out to be even more winning than a rigorous theoretical process. A pertinent instance is the tactic of atom-atom potentials, which treats the intermolec­ ular interactions among polyatomic molecules by way of pairwise inter­ activities among their constituent atoms. regardless of a number of conceptual brief­ comings, the strategy offers a reasonably trustworthy useful technique of dealing with, on a microscopic point, a variety of difficulties that come up within the solid-state physics and chemistry of natural compounds. This monograph is an try to generalize the event won long ago two decades in examining the static and dynamic houses of natural molecular solids by way of atom-atom potentials. It embraces approximately all facets of the applying of the strategy, together with an assessment of cohesive energies, equilibrium crystal buildings, phonon spectra, ther­ modynamic capabilities, and crystal defects. Many similar themes corresponding to the influence of the crystal box on molecular conformation, the selection of crystal constructions from uncooked diffraction facts, and the matter of polymor­ phic transitions also are mentioned. We think that this ebook could be of use to researchers in solid-state physics, chemistry, crystallography, actual chemistry, and polymer chem­ istry. It additionally supplies us a chance to recognize our indebtedness to those that despatched us released in addition to unpublished info and sugges­ tions, together with A.T. Amos, E.L. Bokhenkov, H. Bonadeo, R.K. Boyd, C.P.

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41]for the formic acid crystal. 6. u. 79] = £elst £disp £ind Benzene Pyridine Pyridazine Pyrimidine pyrazine Triazine Tetrazine 35 65 1 73 23 84 74 24 2 70 27 3 66 33 1 76 21 3 4 11 5 In all of these papers, except the last one, the authors also estimated the second-order long-range energy cRS,2 (using the multipole expansion). Details of the calculation of cRS 2 will be discussed in the following subsection. For the moment we should like to focus the reader's attention to the qualitative result that in all of the cases Celst proved to be a very important, if not dominant contribution to the long-range interaction energy.

121) it can be shown that the electronic part of the charge density is a sum of m( m + 1) /2 localized charge distributions. 121) will represent localized charge distributions. The offdiagonal elements will not be localized but will represent rather diffuse clouds of charge. 62]). 18). 129) (Jl and v are associated with different atoms). 132) is the net charge on atom 0: (the summation is carried out over all orbitals Xa associated with this atom). 133) Actually, it is this simplicity that explains the extensive use of the point-charge model in calculations of the electrostatic interactions between large organic molecules.

121) represents localized charge distributions only in the simplest case in which all Xp. 121) it can be shown that the electronic part of the charge density is a sum of m( m + 1) /2 localized charge distributions. 121) will represent localized charge distributions. The offdiagonal elements will not be localized but will represent rather diffuse clouds of charge. 62]). 18). 129) (Jl and v are associated with different atoms). 132) is the net charge on atom 0: (the summation is carried out over all orbitals Xa associated with this atom).

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