The Atom-Atom Potential Method Applications to Organic Molecular Solids
The history of physics furnishes many examples of how a simple semiem pirical method, essentially based on intuitive considerations, may prove to be much more successful than a rigorous theoretical approach. A pertinent example is the method of atom-atom potentials, which treats the intermolec ula...
Main Authors: | , |
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Format: | eBook |
Language: | English |
Published: |
Berlin, Heidelberg
Springer Berlin Heidelberg
1987, 1987
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Edition: | 1st ed. 1987 |
Series: | Springer Series in Chemical Physics
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Subjects: | |
Online Access: | |
Collection: | Springer Book Archives -2004 - Collection details see MPG.ReNa |
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