1.

Record Nr.

UNINA9910777311903321

Autore

Coppens Philip

Titolo

X-ray charge densities and chemical bonding [[electronic resource] /] / Philip Coppens

Pubbl/distr/stampa

[Chester, England], : International Union of Crystallography ; Oxford

New York, : Oxford University Press, 1997

ISBN

0-19-756087-3

1-280-52811-7

9786610528110

0-19-535694-2

1-4294-1461-8

Descrizione fisica

1 online resource (373 p.)

Collana

International Union of Crystallography texts on crystallography ; ; 4

Disciplina

548/.3

Soggetti

X-ray crystallography

Chemical bonds

Electron distribution

Lingua di pubblicazione

Inglese

Formato

Materiale a stampa

Livello bibliografico

Monografia

Note generali

Previously issued in print: 1997.

Nota di bibliografia

Includes bibliographical references (p. 328-346) and index.

Nota di contenuto

Contents; Chapter 1 Scattering of X-rays and Neutrons; Chapter 2 The Effect of Thermal Vibrations on the Intensities of the Diffracted Beams; Chapter 3 Chemical Bonding and the X-ray Scattering Formalism; Chapter 4 Least-Squares Methods and Their Use in Charge Density Analysis; Chapter 5 Fourier Methods and Maximum Entropy Enhancement; Chapter 6 Space Partitioning and Topological Analysis of the Total Charge Density; Chapter 7 The Electrostatic Moments of a Charge Distribution; Chapter 8 X-ray Diffraction and the Electrostatic Potential

Chapter 9 The Electron Density and the Lattice Energy of CrystalsChapter 10 Charge Density Studies of Transition Metal Compounds; Chapter 11 The Charge Density in Extended Solids; Chapter 12 Electron Density Studies of Molecular Crystals; Appendix A: Tensor Notation; Appendix B: Symmetry and Symmetry Restrictions; Appendix C: The 50% Probability Ellipsoid; Appendix D: Spherical Harmonic Functions; Appendix E: Products of Spherical Harmonic



Functions; Appendix F: Energy-Optimized Single-ΞΆ Slater Values for Subshells of Isolated Atoms; Appendix G: Fourier-Bessel Transforms

Appendix H: Evaluation of the Integrals A[sub(N)],[sub(l)[sub(1)]][sub(l)[sub(2)]][sub(k)](Z, R) Occurring in the Expression for the Peripheral Contribution to the Electrostatic PropertiesAppendix I: The Matrix M[sup(-1)] Relating d-Orbital Occupancies P[sub(ij)] to Multipole Populations P[sub(lmp)]; Appendix J: The Interaction Between Two Nonoverlapping Charge Distributions; Appendix K: Conversion Factors; Appendix L: Selected Exercises; References; Index

Sommario/riassunto

This book deals with the electron density distribution in molecules and solids as obtained experimentally by X-ray diffraction. It is a comprehensive treatment of the methods involved, and the interpretation of the experimental results in terms of chemical bonding and intermolecular interactions. Inorganic and organic solids as well as metals are covered in the chapters dealing with specific systems.