Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

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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 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.
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Product details

  • Hardback | 402 pages
  • 165.1 x 230 x 31.75mm | 950.96g
  • Dordrecht, Netherlands, United States
  • English
  • V, 449 p.
  • 0792332644
  • 9780792332640

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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