Problem Solving in Computational Molecular Science

1. Front Matter

   Pages i-ix

   PDF

2. Molecular Properties in Different Environments

   • B. T. Sutcliffe

   Pages 1-36

3. Quantum-Chemical Models

   • Jacek Karwowski

   Pages 37-84

4. Practical Ab Initio Methods for Molecular Electronic Structure Studies. I. An Overview

   • S. Wilson

   Pages 85-108

5. Practical Ab Initio Methods for Molecular Electronic Structure Studies. II. Finite Basis Sets and the Algebraic Approximation

   • S. Wilson

   Pages 109-158

6. Practical AB Initio Methods for Molecular Electronic Structure Studies. III. Molecular Integrals Over Gaussian-Type Functions

   • S. Wilson

   Pages 159-184

7. Practical Ab Initio Methods for Molecular Electronic Structure Studies. IV. Relativistic Many-Body Perturbation Theory

   • S. Wilson

   Pages 185-213

8. Models for Simulating Molecular Properties in Condensed Systems

   • Mati Karelson, Geerd H. F. Diercksen

   Pages 215-248

9. On Calculating the Electronic Spectroscopy of Very Large Molecules

   • Michael C. Zemer

   Pages 249-289

10. Fine and Hyperfine Structure

    • Christel M. Marian

    Pages 291-351

11. Molecular Properties and Spectra in Solution

    • Mati Karelson

    Pages 353-387

12. Molecular Simulation – A Primer

    • Florian Müller-Plathe

    Pages 389-410

13. Chemical Reactions in Bulk and on Surfaces

    • Risto Nieminen

    Pages 413-416

For all practical purposes the basic physical equations governing the behaviour of a system at the molecular level can only be solved approximately. The key issue in any reliable and accurate computational study in molecular physics and quantum chemistry is the adoption of a suitable model which contains the essential physics and chemistry, is computationally tractable, and preferably amenable to systematic refinement. The provision of advice on the choice of an appropriate model for a specific problem has so far received scant attention. This issue is becoming acute as `standard' software packages are becoming widely available and are being increasingly heavily used in both the academic and industrial sectors by researchers who have received no special training in the theoretical physics and chemistry that underpins them.
This volume provides researchers whose background may not be in the computational molecular sciences with the necessary background to make intelligent use of the methods available by performing reliable calculations of appropriate accuracy and making a considered interpretation of the data so obtained.

• catalysis
• chemistry
• molecular physics
• molecule
• quantum chemistry
• spectra
• spectroscopy
• structure

• Rutherford Appleton Laboratory, Oxfordshire, UK

  S. Wilson

• Max-Planck Institut for Astrophysik, Garching, Germany

  G. H. F. Diercksen

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