Skip to main content
SpringerLink
Log in

Problem Solving in Computational Molecular Science

Molecules in Different Environments

  • Book
  • © 1997

Overview

Editors:
  1. S. Wilson

    1. Rutherford Appleton Laboratory, Oxfordshire, UK

    View editor publications

    You can also search for this editor in PubMed   Google Scholar

  2. G. H. F. Diercksen

    1. Max-Planck Institut for Astrophysik, Garching, Germany

    View editor publications

    You can also search for this editor in PubMed   Google Scholar

Part of the book series: Nato Science Series C: (ASIC, volume 500)

This is a preview of subscription content, log in via an institution to check access.

Access this book

Log in via an institution
eBook USD 84.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book USD 109.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Other ways to access

Licence this eBook for your library

Institutional subscriptions

Table of contents (12 chapters)

  1. Front Matter

    Pages i-ix
    Download chapter 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
Back to top

Keywords

About this book

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.

Editors and Affiliations

  • Rutherford Appleton Laboratory, Oxfordshire, UK

    S. Wilson

  • Max-Planck Institut for Astrophysik, Garching, Germany

    G. H. F. Diercksen

Bibliographic Information

  • Book Title: Problem Solving in Computational Molecular Science

  • Book Subtitle: Molecules in Different Environments

  • Editors: S. Wilson, G. H. F. Diercksen

  • Series Title: Nato Science Series C:

  • DOI: https://doi.org/10.1007/978-94-009-0039-4

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: Kluwer Academic Publishers 1997

  • Hardcover ISBN: 978-0-7923-4751-4Due: 30 September 1997

  • Softcover ISBN: 978-94-010-6506-1Published: 28 September 2011

  • eBook ISBN: 978-94-009-0039-4Published: 06 December 2012

  • Series ISSN: 1389-2185

  • Edition Number: 1

  • Number of Pages: IX, 416

  • Topics: Physical Chemistry, Atomic, Molecular, Optical and Plasma Physics, Condensed Matter Physics

Publish with us

Policies and ethics

Back to top

Search

Navigation