Molecules in Physics, Chemistry, and Biology: Electronic by R. McWeeny (auth.), Jean Maruani (eds.)

By R. McWeeny (auth.), Jean Maruani (eds.)

`The publication advantages a spot in any technological know-how Library and that i suggest it to someone who stocks the most obvious fascination of the writers with molecules and accepts that molecular homes are frequently top defined by using mathematical expressions.'
M. Godfrey, magazine of Electroanalytical Chemistry, 269 (1989)
`... supply a wide ranging view of the prestige and strength of molecular sciences on the finish of the 19 eighties. This four-volume set ... represents a good price for any medical library or deepest collections. making a broad-based and wealthy mini-series on molecular sciences.'
Structural Chemistry, 1:5

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Extra resources for Molecules in Physics, Chemistry, and Biology: Electronic Structure and Chemical Reactivity

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These facts suggest strongly that a good general understanding of molecular electronic behaviour might be obtainable through the use of simplified theoretical models which would serve to give a good semi-quantitative account of the density functions, and their response to perturbations, without the need for ab initio energy calculations of 'chemical accuracy' - a task which is still barely feasible even for quite small molecules. Some desirable features of the next generation of semi-empirical models for large-molecule calculations have been discussed elsewhere [54].

13) n The shielding terms, linear in the components of B and I( n), evidently arise from the second-order interplay of terms which contain these components along with electronic orbital variables. 1t(i) of electron i around nucleus n. 4) - in the form which includes the nuclear spin factors. 18). The components of the shielding tensor are (cf. 25) et. 15) where J~d(r) is the diamagnetic current density due to unit applied field along the v axis, and flo is the magnetic permeability of free space.

Soc. (London) A253, 242 (1959). 53. R. McWeeny: Croatica Chem. Acta 57, 865 (1984). 54. R. McWeeny: Int. 1. , to be published. Analysis of the Electronic Density as a Support of the Concepts of Empirical Structural Chemistry J. M. GARCiA DE LA VEGA, R. LOPEZ, J. R. ALVAREZ COLLADO, J. FERNANDEZ RICO, and J. I. FERNANDEZ ALONSO Departamento de Quimica Fisica y Quimica Cuantica, Facultad de Ciencias, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid (Spain). 1. Introduction The description of the molecular electronic density in terms of atomic contributions is a useful tool in both the applications and the conceptual developments of Chemistry.

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