Complementary Bonding Analysis / / ed. by Simon Grabowsky.
As chemical bonds are not observable, there are various theories and models for their description. This book presents a selection of conceptually very different and historically competing views on chemical bonding analysis from quantum chemistry and quantum crystallography. It not only explains the...
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Superior document: | Title is part of eBook package: De Gruyter DG Ebook Package English 2021 |
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Place / Publishing House: | Berlin ;, Boston : : De Gruyter, , [2021] ©2021 |
Year of Publication: | 2021 |
Language: | English |
Series: | De Gruyter STEM
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Online Access: | |
Physical Description: | 1 online resource (VIII, 394 p.) |
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Table of Contents:
- Frontmatter
- Preface
- Contents
- Part I: The importance of chemical bonding concepts
- 1 Introduction to complementary bonding analysis
- 2 Chemical concepts of bonding and current research problems, or: Why should we bother to engage in chemical bonding analysis?
- Part II: Bonding descriptors from quantum chemistry
- 3 Quantum theory of atoms in molecules and the AIMAll software
- 4 Electron localizability indicator and bonding analysis with DGrid
- 5 Is there a unique way of localizing molecular orbitals, and why not
- 6 Natural bond orbital theory: Discovering chemistry with NBO7
- 7 Valence bond theory with XMVB
- 8 Energy decomposition analysis in the context of quantitative molecular orbital theory
- Part III: Bonding descriptors from quantum crystallography
- 9 Introduction to quantum crystallography
- 10 Multipole modeling with MoPro and XD
- 11 X-ray constrained wavefunction analysis with Tonto
- 12 Introduction to noncovalent interactions
- 13 Beyond Hirshfeld surface analysis: Interaction energies, energy frameworks and lattice energies with CrystalExplorer
- 14 Visualizing non-covalent interactions with NCIPLOT
- Appendix
- Index
- Erratum to: Chapter 2 Chemical concepts of bonding and current research problems, or: Why should we bother to engage in chemical bonding analysis? By Dietmar Stalke