New PDF release: Chemical reactivity theory: a density functional view

By Pratim Kumar Chattaraj

ISBN-10: 1420065432

ISBN-13: 9781420065435

Comprising the contributions of sixty-five eminent scientists from 13 diverse international locations, this publication introduces numerous points of density practical conception (DFT) and their connections to chemical reactivity conception. The textual content examines bonding, interactions, reactivity, dynamics, toxicity, and aromaticity in addition to primary points of DFT. numerous chapters supply a evaluate of the main international and native reactivity descriptors and their diversifications less than diversified perturbations. whereas this quantity is designed for readers with very little previous wisdom of the topic, the breadth of the ebook and the services of the authors make sure that even skilled scientists will enjoy the details in those pages.

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Download PDF by Pratim Kumar Chattaraj: Chemical reactivity theory: a density functional view

Comprising the contributions of sixty-five eminent scientists from 13 assorted international locations, this publication introduces quite a few points of density useful concept (DFT) and their connections to chemical reactivity conception. The textual content examines bonding, interactions, reactivity, dynamics, toxicity, and aromaticity in addition to basic facets of DFT.

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2007, 3, 358–374. 2009 10:53am Compositor Name: VAmoudavally Chemistry 3 Quantum of Bonding and Interactions P. Kolandaivel, P. Venuvanalingam, and G. 2 Quantum Mechanical Treatment of Chemical Bonding.............................. 24 Electron Correlation ..................................................................................... 1 Configuration Interaction .................................................................. 3 Multiconfiguration Self-Consistent Field.....................................................

In the hydrogen molecule case, doubly excited configurations have proper symmetry to interact with ground state configuration and stabilize the bonding state. Physically, inclusion of such electronic configurations, which belong to the exited state leads, by populating antibonding orbitals, which results in the depletion of electron density in the internuclear region. Therefore, although VB and MO theories appear to represent two extremes in treating electron correlation, improvements in their procedures lead to convergence and binding energies very close to experiment.

All these lead to the emergence of MO theory as the method of choice over VB theory during the second half of the twentieth century and the position of MO has further consolidated upon the arrival of computers and quantum mechanical programs. With increasing computer power, the computationally attractive orthogonal MO formalism has become much more tractable on medium-sized molecules, while the progress in VB is restricted due to the technical bottlenecks in the implementation of the formalism.

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Chemical reactivity theory: a density functional view by Pratim Kumar Chattaraj


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