By Jane S. Murray and Kalidas Sen (Eds.)
During the last 25 years, the molecular electrostatic power has turn into firmly validated as a good consultant to molecular interactions. With the hot advances in computational know-how, it's presently being utilized to quite a few vital chemical and organic structures. Its variety of applicability has extended from basically a spotlight on websites for electrophilic and nucleophilic assault to now contain solvent results, reports of zeolite, molecular cluster and crystal habit, and the correlation and prediction of quite a lot of macroscopic homes. furthermore, the expanding prominence of density sensible idea has raised the molecular electrostatic strength to a brand new stature on a extra basic conceptual point. it truly is conscientiously outlined by way of the electron density, and has very attention-grabbing topological features because it explicitly displays opposing contributions from the nuclei and the electrons.This quantity opens with a survey bankruptcy via one of many unique pioneers of using the electrostatic power in reviews of chemical reactivity, Jacopo Tomasi. although the circulation of the succeeding chapters isn't stringently outlined, the general pattern is that the emphasis alterations progressively from method to purposes. Chapters discussing extra theoretical themes are put close to the tip. Readers will locate the big variety of subject matters supplied through a world crew of authors either convincing and necessary.
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Additional info for Molecular Electrostatic Potentials: Concepts and Applications
Example text
The analysis reported in Table 1 clearly exemplifies this general feature. The examples of Table 1 also show the strong directional characteristics of LO contributions; for example the different contributions given by the two oxygen lone pairs to points A and B. What this table cannot show is the remarkable transferability of group contributions, in the sense that the same LO group in different molecules gives origin to comparable contributions to V ( ~ of their molecules in some points placed at the same distance and orientation with respect to that group.
Edminston-Ruedenberg and Boys' methods were originally expressed only for SCF closed-shell systems and extended later. Let us consider Edminston-Ruedemberg's method first. e. the sum of the Coulombic self-energies. The set of orbitals which satisfy this condition is obtained by applying a suitable unitary transformation to the set of occupied molecular orbitals ~k. This condition is equivalent to reduce the 'true' electron exchange energy: -- r12 - E E k l~k (22) to a minimum, as unitary transformations lead invariant pe(~, and then ~kv'~176 Kkt also includes terms Kkk which are equal to Jkk.
The NBO analysis, strongly advocated by the authors, has been introduced in several computational packages of large use, and can be used for correlated wavefunctions beyond the SCF approximation. It also gives atomic charges which represent an interesting alternative to those considered in Section 3. Edminston-Ruedenberg and Boys' methods were originally expressed only for SCF closed-shell systems and extended later. Let us consider Edminston-Ruedemberg's method first. e. the sum of the Coulombic self-energies.