3 Quantum theory of atoms in molecules and the AIMAll software

Kapitel in diesem Buch

1. Frontmatter I
2. Preface V
3. Contents VII
4. Part I: The importance of chemical bonding concepts
5. 1 Introduction to complementary bonding analysis 1
6. 2 Chemical concepts of bonding and current research problems, or: Why should we bother to engage in chemical bonding analysis? 9
7. Part II: Bonding descriptors from quantum chemistry
8. 3 Quantum theory of atoms in molecules and the AIMAll software 43
9. 4 Electron localizability indicator and bonding analysis with DGrid 75
10. 5 Is there a unique way of localizing molecular orbitals, and why not 113
11. 6 Natural bond orbital theory: Discovering chemistry with NBO7 129
12. 7 Valence bond theory with XMVB 157
13. 8 Energy decomposition analysis in the context of quantitative molecular orbital theory 199
14. Part III: Bonding descriptors from quantum crystallography
15. 9 Introduction to quantum crystallography 215
16. 10 Multipole modeling with MoPro and XD 235
17. 11 X-ray constrained wavefunction analysis with Tonto 269
18. 12 Introduction to noncovalent interactions 309
19. 13 Beyond Hirshfeld surface analysis: Interaction energies, energy frameworks and lattice energies with CrystalExplorer 329
20. 14 Visualizing non-covalent interactions with NCIPLOT 353
21. Appendix 379
22. Index 383
23. 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 395