The Atom-Atom Potential Method: Applications to Organic Molecular Solids: Springer Series in Chemical Physics, cartea 43
Autor Alexander J. Pertsin, Alexander I. Kitaigorodskyen Limba Engleză Paperback – 15 dec 2011
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Specificații
ISBN-13: 9783642827143
ISBN-10: 3642827144
Pagini: 412
Ilustrații: X, 400 p.
Dimensiuni: 155 x 235 x 22 mm
Greutate: 0.58 kg
Ediția:Softcover reprint of the original 1st ed. 1987
Editura: Springer Berlin, Heidelberg
Colecția Springer
Seria Springer Series in Chemical Physics
Locul publicării:Berlin, Heidelberg, Germany
ISBN-10: 3642827144
Pagini: 412
Ilustrații: X, 400 p.
Dimensiuni: 155 x 235 x 22 mm
Greutate: 0.58 kg
Ediția:Softcover reprint of the original 1st ed. 1987
Editura: Springer Berlin, Heidelberg
Colecția Springer
Seria Springer Series in Chemical Physics
Locul publicării:Berlin, Heidelberg, Germany
Public țintă
ResearchCuprins
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.