4 Jan 2000

We would like to announce our new textbook, called "Quantum Chemistry: Fundamentals to Applications", which has just been published by Kluwer (ISBN: 0-306-46164-1).

The first part of the book introduces the fundamental aspects of quantum mechanics and quantum chemistry. This is done in a systematic fashion but without the use of much of the heavy maths that accompanies similar undertakings. The second part exemplifies the use of theory on real-life applications, taken from recent journal articles, reworded and explained. The level of the text should make it suitable to undergraduate and postgraduate students, who are getting acquainted with computational chemistry, as well as to interested readers from related areas of chemistry, especially organic and inorganic chemists.

The contents of the book are the following:

Part I: The Fundaments.

  1. The Fundamentals of Group Theory.
  2. The Postulates of Quantum Mechanics.
  3. Playing with the Schr¯dinger Equation.
  4. Quantum Chemistry: A Hierarchy of Approximations.
  5. Methods of Approximation.
  6. The Hartree-Fock Method and Its Consequences.
  7. Beyond the Hartree-Fock Method.
  8. The Theory of Electron Density.
  9. Semiempirical Methods.

    Part II: Applications.

  10. Molecular Structure.
  11. Vibrational Frequencies.
  12. Thermodynamic Properties.
  13. Properties Related to Electron Density.
  14. Chemical Reactions.
  15. Calculations on Liquids and Solids.
  16. Molecular Dynamics Simulations.
  17. Ions and Excited Electronic States.

Appendix:

  1. The Basis of Linear Algebra.
  2. Selected Character Tables.
  3. Units.
  4. Recent Books in Quantum Chemistry.
More information on the book can be found on the Kluwer website

T. Veszpremi, Technical University of Budapest, Hungary &
Miklos Feher, Nanodesign Inc., Guelph, ON, Canada