Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy - Softcover

S. Langhoff

9789401101943: Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

Softcover

ISBN 10: 9401101949 ISBN 13: 9789401101943

Publisher: Springer

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The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled `Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated ab initio study.
For researchers, teachers and students in chemistry and physics.

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