Chapter 2. Fundamental Principles

  1. David C. Young

Published Online: 25 APR 2002

DOI: 10.1002/0471220655.ch2

Book Title

Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems

Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems

Additional Information

How to Cite

Young, D. C. (2002) Fundamental Principles, in Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons, Inc., New York, USA. doi: 10.1002/0471220655.ch2

Author Information

  1. Cytoclonal Pharmaceutics Inc.

Publication History

  1. Published Online: 25 APR 2002
  2. Published Print: 21 FEB 2001

ISBN Information

Print ISBN: 9780471333685

Online ISBN: 9780471220657

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CHAPTER TOOLS

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Keywords:

  • energy;
  • electrostatics;
  • atomic units;
  • thermodynamics;
  • quantum mechanics;
  • statistical mechanics;
  • potential energy;
  • kinetic energy;
  • diabatic processes;
  • adiabatic processes;
  • ab initio;
  • DFT;
  • Coulombs law;
  • polarization;
  • bohr;
  • amu;
  • Hartree;
  • Schrödinger equation;
  • Hamiltonian;
  • Laplacian;
  • Born-Oppenheimer approximation;
  • Boltzmann distribution;
  • wave function;
  • partition function;
  • expectation value;
  • enthalpy;
  • entropy;
  • free energy;
  • radial distribution function

Summary

Chapter 2 gives a refresher on basic scientific principles underlying this field.

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