Table of contents

  1. Front Matter
  2. F. Hampel
    Pages 1-2
  3. F. Hampel
    Pages 2-7
  4. F. Hampel
    Pages 9-9
  5. F. Hampel
    Pages 10-21
  6. F. Hampel
    Pages 21-22
  7. F. Hampel
    Pages 22-23
  8. F. Hampel
    Pages 24-28
  9. F. Hampel
    Pages 28-28
  10. F. Hampel
    Pages 29-30
  11. F. Hampel
    Pages 33-33
  12. F. Hampel
    Pages 35-49
  13. F. Hampel
    Pages 50-64
  14. F. Hampel
    Pages 65-78
  15. F. Hampel
    Pages 79-94
  16. F. Hampel
    Pages 95-110
  17. F. Hampel
    Pages 111-125
  18. F. Hampel
    Pages 126-140
  19. F. Hampel
    Pages 141-151

About this book


Quantum chemical computations now provide a viable alternative to experimental methods for the determination of accurate structures of polyatomic molecules. All possible combinations of a set of chemical elements can be computed systematically at uniform level of theory (here MP2/6-31G** has been employed throughout). These good quality geometries will suffice for many purposes, and can be used as starting points for experimental structural refinements or further ab initio geometry computations at higher theoretical levels. This present first subvolume surveys molecules with multiple bonds comprised of the chemical elements from the three first periods. The metallic elements are included as well. A visual representation of each molecule with the bond lengths and bond angles is presented in parallel to the coordinates, the latter are also on a diskette included in the handbook for ease of the user.


Atom experiment metals molecule quality structure

Bibliographic information

  • DOI
  • Copyright Information Springer-Verlag Berlin Heidelberg 1994
  • Publisher Name Springer, Berlin, Heidelberg
  • Print ISBN 978-3-540-56332-7
  • Online ISBN 978-3-540-47529-3
  • Series Print ISSN 1615-1852
  • Series Online ISSN 1616-9530
  • Buy this book on publisher's site