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Ab Initio Calculations

Methods and Applications in Chemistry

  • Petr Čársky
  • Miroslav Urban

Part of the Lecture Notes in Chemistry book series (LNC, volume 16)

Table of contents

  1. Front Matter
    Pages I-VI
  2. Petr Čársky, Miroslav Urban
    Pages 1-4
  3. Petr Čársky, Miroslav Urban
    Pages 5-53
  4. Petr Čársky, Miroslav Urban
    Pages 54-71
  5. Petr Čársky, Miroslav Urban
    Pages 72-133
  6. Petr Čársky, Miroslav Urban
    Pages 134-208
  7. Back Matter
    Pages 209-250

About this book

Introduction

Until recently quantum chemical ab initio calculations were re­ stricted to atoms and very small molecules. As late as in 1960 Allen l and Karo stated : "Almost all of our ab initio experience derives from diatomic LCAO calculations ••• N and we have found in the litera­ ture "approximately eighty calculations, three-fourths of which are for diatomic molecules ••• There are approximately twenty ab initio calculations for molecules with more than two atoms, but there is a decided dividing line between the existing diatomic and polyatomic wave functions. Confidence in the satisfactory evaluation of the many­ -center two-electron integrals is very much less than for the diatom­ ic case". Among the noted twenty calculations, SiH was the largest 4 molecule treated. In most cases a minimal basis set was used and the many-center two-electron integrals were calculated in an approximate way. Under these circumstances the ab initio calculations could hard­ ly provide useful chemical information. It is therefore no wonder that the dominating role in the field of chemical applications was played by semiempirical and empirical methods. The situation changed essentially in the next decade. The problem of many-center integrals was solved, efficient and sophisticated computer programs were devel­ oped, basis sets suitable for a given type of problem were suggested, and, meanwhile, a considerable amount of results has been accumulated which serve as a valuable comparative material. The progress was of course inseparable from the development and availability of computers.

Keywords

Configuration Interaction Quantenchemie ab initio calculation atomic wave function chemistry development diatomic molecule electron energy information molecule polarization thermochemistry units wave

Authors and affiliations

  • Petr Čársky
    • 1
  • Miroslav Urban
    • 2
  1. 1.J. Heyrovsky Institute of Physical, Chemistry and ElectrochemistryCzechoslovak Academy of SciencePrague 2Czechoslovakia
  2. 2.Department of Physical Chemistry, Faculty of ScienceComenius UniversityBratislavaCzechoslovakia

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-642-93140-6
  • Copyright Information Springer-Verlag Berlin Heidelberg 1980
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Springer Book Archive
  • Print ISBN 978-3-540-10005-8
  • Online ISBN 978-3-642-93140-6
  • Series Print ISSN 0342-4901
  • Series Online ISSN 2192-6603
  • Buy this book on publisher's site