Crystal Cohesion and Conformational Energies
With the advent of X-ray diffraction and crystal structure determination in 1912 researchers in physics and chemistry began investigating the problem of crystal co hesion, i. e. , on the question of what holds crystals together. The names of M. Born, E. Madelung, P. P. Ewald, F. Bloch, E. P. Wigner...
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Format: | eBook |
Language: | English |
Published: |
Berlin, Heidelberg
Springer Berlin Heidelberg
1981, 1981
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Edition: | 1st ed. 1981 |
Series: | Topics in Current Physics
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Subjects: | |
Online Access: | |
Collection: | Springer Book Archives -2004 - Collection details see MPG.ReNa |
Table of Contents:
- 1. Introduction
- References
- 2. Transferable Empirical Nonbonded Potential Functions
- 2.1 Introductory Comments
- 2.2 Empirical Nonbonded Potential Models
- 2.3 Nonbonded Interactions in Molecular Crystals
- 2.4 Accelerated Convergence of Lattice Sums
- 2.5 Derivation of Nonbonded Potential Parameters
- 2.6 Extensions of the Potential Model
- 2.7 Appendix. Derivatives of C
- References
- 3. Conformational Analysis and Polypeptide Drug Design
- 3.1 Introductory Comments
- 3.2 Computational Procedures
- 3.3 Polypeptides and Their Constituents
- 3.4 Application of Conformational Information to Drug Design
- 3.5 Conclusions
- References
- 4. Cohesion and Ionicity in Organic Semiconductors and Metals
- 4.1 Introductory Comments
- 4.2 Crystal Cohesive Energies: General Theory
- 4.3 Born-Haber Cycles and Criteria for Ionicity
- 4.4 Lattice Energy Calculations
- References
- 5. Slipped Versus Eclipsed Stacking of Tetrathiafulvalene (TTF) and Tetracyanoquinodimethane (TCNQ) Dimers
- 5.1 Introductory Comments
- 5.2 Geometry of Donor-Acceptor ? Complexes: Slipped Versus Eclipsed Stacking
- 5.3 Molecular-Orbital Calculations
- 5.4 Interactions Between Closed-Shell Neutral TTF Molecules: Hard-Sphere Packing and Atom-Atom Potentials in Crystalline TTF
- 5.5 Density-Functional Calculation: Neutral TTF Dimer
- 5.6 Density-Functional Calculation: Open Shell TTF Dimer
- 5.7 Conclusions
- References