Charge Distributions and Chemical Effects

S. Fliszar

ISBN 10: 1461255775 / ISBN 13: 9781461255772

Published by Springer, Springer Nov 2011, 2011

About this Item

This item is printed on demand - Print on Demand Titel. Neuware -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.Springer-Verlag KG, Sachsenplatz 4-6, 1201 Wien 224 pp. Englisch.

Seller Inventory # 9781461255772

Bibliographic Details

• Title: Charge Distributions and Chemical Effects
• Publisher: Springer, Springer Nov 2011
• Publication Date: 2011
• Language: English
• ISBN 10: 1461255775
• ISBN 13: 9781461255772
• Binding: Taschenbuch
• Condition: Neu
• Dimensions: 235W x 155H x 13D millimeters 235 millimeters width by 155 millimeters height by 13 millimeters depth
• Weight: 347 grams

About this title

Synopsis

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.