Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
Author:   Stephen R. Langhoff
Publisher:   Kluwer Academic Publishers
Volume:   v. 13
ISBN:  

9780792332640


Pages:   402
Publication Date:   28 February 1995
Format:   Hardback
Availability:   Awaiting stock   Availability explained
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Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy


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Overview

"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 experiments. This focus is similar to the one taken in the 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. 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. This text is intended for researchers, teachers and students in chemistry and physics."

Full Product Details

Author:   Stephen R. Langhoff
Publisher:   Kluwer Academic Publishers
Imprint:   Kluwer Academic Publishers
Volume:   v. 13
Weight:   0.951kg
ISBN:  

9780792332640


ISBN 10:   0792332644
Pages:   402
Publication Date:   28 February 1995
Audience:   College/higher education ,  Professional and scholarly ,  Postgraduate, Research & Scholarly ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   Awaiting stock   Availability explained
The supplier is currently out of stock of this item. It will be ordered for you and placed on backorder. Once it does come back in stock, we will ship it out for you.

Table of Contents

Overview of Quantum Monte Carlo. Node Structure. Solutions to the Node Problem. Exact Cancellation Schemes: General. Exact Cancellation: a Simple Example. Exact Cancellation: Stability. Exact Cancellation: Computational Details. The Molecular Ion H3+. The Molecule H2. Potential Energy Surface for the Reaction H + H2 -> H2 + H. The Helium Dimer He2. The H-He Interaction. Prognostication.

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