The Atom-Atom Potential Method [E-Book] : Applications to Organic Molecular Solids / by Alexander J. Pertsin, Alexander I. Kitaigorodsky.
Pertsin, Alexander J., (author)
Kitaigorodsky, Alexander I., (author)
Berlin, Heidelberg : Springer, 1987
X, 400 p. online resource.
englisch
9783642827129
10.1007/978-3-642-82712-9
Springer Series in Chemical Physics ; 43
Full Text
Table of Contents:
  • 1. Introduction
  • 2. Non-Empirical Calculations of Intermolecular Forces Between Organic Molecules
  • 2.1 The Supermolecule Method
  • 2.2 Perturbation Methods and Simplified Equations for the Interaction Energy
  • 3. The Atom-Atom Potential Method
  • 3.1 General Remarks
  • 3.2 Formulation of the Atom-Atom Method
  • 3.3 Determination of Atom-Atom Potentials from Crystal Data
  • 3.4 The Use of Molecular Data in Deriving the Parameters of Potentials
  • 3.5 Ab Initio Atom-Atom Potentials
  • 3.6 Semiempirical Atom-Atom Potentials
  • 4. Lattice Statics
  • 4.1 The Lattice at Equilibrium
  • 4.2 Determination of Equilibrium Crystal Configurations Using a Symmetry-Constrained Model
  • 4.3 The Use of Atom-Atom Potentials in Predicting Stable Crystal Configurations
  • 4.4 The Influence of Crystal Forces on the Molecular Conformation
  • 4.5 The Atom-Atom Potential Method as an Aid in Determining Crystal Structures
  • 4.6 Polymeric Crystals
  • 5. Lattice Dynamics
  • 5.1 General Theory
  • 5.2 The Taddei-Califano Formalism and the Rigid-Molecule Approximation
  • 5.3 Calculation of Force Constants Using the Atom-Atom Potential Method
  • 5.4 Symmetry Properties of Force Constants
  • 5.5 Experimental Tests
  • 5.6 Numerical Results
  • 6. Thermodynamics
  • 6.1 Quasi-Harmonic Approximation
  • 6.2 Cell Model
  • 6.3 Comparison of the Cell Model and the Quasi-Harmonic Approximation with Computer Experiments
  • 6.4 Extension of the Cell Model to Organic Molecular Crystals
  • 6.5 Calculations of Polymorphic Transitions
  • 7. Imperfect Crystals
  • 7.1 Point Defects
  • 7.2 Linear Faults
  • 7.3 Planar Faults
  • 7.4 Volume Defects
  • References.