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" Atom-atom potential method : "
Alexander J Pertsin
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BL
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754371
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b574333
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| Main Entry
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Alexander J Pertsin
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Atom-atom potential method : : applications to organic molecular solids.\ Alexander J Pertsin
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| Publication Statement
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[Place of publication not identified] : Springer, 2012
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| ISBN
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3642827128
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: 9783642827129
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| Contents
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1. Introduction.- 2. Non-Empirical Calculations of Intermolecular Forces Between Organic Molecules.- 2.1 The Supermolecule Method.- 2.1.1 Molecular Orbital Theory.- 2.1.2 MO Treatment of the Interaction Energy.- 2.1.3 Application to Organic Systems.- 2.1.4 Valence Bond Method.- 2.2 Perturbation Methods and Simplified Equations for the Interaction Energy.- 2.2.1 Exchange Perturbation Theories.- 2.2.2 Electrostatic Energy.- 2.2.3 Polarization Energy.- 2.2.4 Exchange 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.- 3.3.1 Fitting Procedures.- 3.3.2 Hydrocarbons.- 3.3.3 Atom-Atom Potentials for Interactions Involving Sulfur, Selenium, Oxygen and Nitrogen Atoms.- 3.3.4 Halogenated Hydrocarbons.- 3.3.5 Amides and Carboxylic Acids.- 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.- 4.2.1 Equilibrium Conditions.- 4.2.2 The Lattice Energy and Its Derivatives.- 4.2.3 Minimization Techniques.- 4.2.4 Convergence Properties of the Lattice Energy.- 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.- 4.5.1 Determination of Crystal Structure from Unit-Cell Dimensions.- 4.5.2 Atom-Atom Potentials in Interpreting Single Crystal Diffraction Data.- 4.5.3 The Case of Non-Rigid Molecule.- 4.5.4 Inclusion Compounds.- 4.6 Polymeric Crystals.- 4.6.1 Chain Conformation and Symmetry Constraints.- 4.6.2 Variable Virtual Bond Method.- 4.6.3 Application to Cellulose.- 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.- 5.6.1 Benzene.- 5.6.2 Naphthalene.- 5.6.3 Anthracene.- 5.6.4 Hexamethylenetetramine.- 5.6.5 ?-p-Dichlorobenzene.- 5.6.6 Pyrazine.- 5.6.7 Concluding Remarks.- 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.- 6.4.1 Basic Formulas.- 6.4.2 Evaluation of Six-Fold Integrals.- 6.4.3 Numerical Results. Comparison with Experiment and Quasi-Harmonic Approximation.- 6.5 Calculations of Polymorphic Transitions.- 6.5.1 Temperature-Induced Transitions in p-Dichlorobenzene and, 2, 4, 5-Tetrachlorobenzene 322.- 6.5.2 Pressure-Induced Transition in Benzene.- 6.5.3 Plastic-Phase Transition in Adamantane.- 7. Imperfect Crystals.- 7.1 Point Defects.- 7.1.1 Microscopic Model.- 7.1.2 Vacancies.- 7.1.3 Orientational Defects.- 7.1.4 Conformational Defects.- 7.1.5 Substitutional Impurities.- 7.2 Linear Faults.- 7.3 Planar Faults.- 7.3.1 Surface.- 7.3.2 Stacking Faults.- 7.4 Volume Defects.- References.
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Alexander J Pertsin
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