Exploring Chemistry with Electronic Structure Methods

Fülszöveg

Exploring Chemistry with Electronic Structure Methods
. Second Edition James B.Foresman and MleenFrisch
This book describes the process of using electronic structure calculations to investigate chemical problems. This revised and expanded second edition discuses how to predict the energies, structures, vibrational spectra, thermochemistry, and NMR and other, molecular properties of chemical systems. It also covers a variety of more adv^ced topics, including methods for exploring potential energy surfaces ^d reaction pathways, predicting the properties of systems in their eXcited states, including solvent effects within molecular orbital calculations, and selecting and calibrating model chemistries. The book uses the Gaussian program as'its tobl for exploring molecular systems and chemical reactions using electronicjtructure theory.
James B. Foresman received liis PhD in Chemistry from Carnegie Mellon University, studying with Prof. John Pople. He was a post doc at Yale... Tovább

Fülszöveg

Exploring Chemistry with Electronic Structure Methods
. Second Edition James B.Foresman and MleenFrisch
This book describes the process of using electronic structure calculations to investigate chemical problems. This revised and expanded second edition discuses how to predict the energies, structures, vibrational spectra, thermochemistry, and NMR and other, molecular properties of chemical systems. It also covers a variety of more adv^ced topics, including methods for exploring potential energy surfaces ^d reaction pathways, predicting the properties of systems in their eXcited states, including solvent effects within molecular orbital calculations, and selecting and calibrating model chemistries. The book uses the Gaussian program as'its tobl for exploring molecular systems and chemical reactions using electronicjtructure theory.
James B. Foresman received liis PhD in Chemistry from Carnegie Mellon University, studying with Prof. John Pople. He was a post doc at Yale University with Prof. Kenneth Wiberg and is now Assistant Professor of Chemistry at York College of Pennsylvania, where he is pursuing his continued interest in introducing students to computational chemistry. He is a member of the MoleCVUE Consortium and has developed a variety of instructional materials incorporating calculations and their results into the undergraduate chemistry curriculum.
iEleen Frisch holds a BS from Caltech and a PhD in English/Cultural Studies from Pitt. In addition to numerous technical manuals, she is the author of Essential System Administration (OlReilly & Associates); now in its second edition, and of the monthly "Systems Wrangler" column in RS/Magazine. Her research interests focus on the literary and cultural analysis of late 18th-century scientific and political texts. In her spare time, she is a poet and artist.
The authors may be contacted via electronic mail to exp/ore@gflMssifl«. com. ' '
ISBN 0-9636769-3-8
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