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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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Bibliographic Details
Other Authors: Metzger, R.M. (Editor)
Format: eBook
Language:English
Published: Berlin, Heidelberg Springer Berlin Heidelberg 1981, 1981
Edition:1st ed. 1981
Series:Topics in Current Physics
Subjects:
Crystallography
Crystallography And Scattering Methods
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

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