3. Applications of DFT

  1. Ralph G. Pearson

Published Online: 14 DEC 2005

DOI: 10.1002/3527606173.ch3

Chemical Hardness

Chemical Hardness

How to Cite

Pearson, R. G. (1997) Applications of DFT, in Chemical Hardness, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, FRG. doi: 10.1002/3527606173.ch3

Author Information

  1. University of California, Santa Barbara, California, USA

Publication History

  1. Published Online: 14 DEC 2005
  2. Published Print: 30 OCT 1997

ISBN Information

Print ISBN: 9783527294824

Online ISBN: 9783527606177

SEARCH

Keywords:

  • chemical hardness;
  • applications of density functional theory (DFT);
  • rates of reaction;
  • reactions of free radicals;
  • aromatic electrophilic substitution;
  • Fukui functions;
  • atomic charges;
  • energy from a wave function;
  • solvation effects

Summary

This chapter contains sections titled:

  • Introduction

  • Rates of Reaction

  • Reactions of Free Radicals

  • Aromatic Electrophilic Substitution

  • Fukui Functions and Atomic Charges

  • Improving the Energy from an Approximate Wave Function

  • Solvation Effects

  • References