Topological Approaches to the Chemical Bond

Foreword
Preface
Acknowledgements
Contents
Acronyms
1 Introduction
	1.1 Quantum Theory and the Chemical Bond
	1.2 Analyzing Scalar Fields
	1.3 Topological Analyses
	References
2 Topological Spaces
	2.1 Topological Spaces
	2.2 Dynamical Systems (DS)
		2.2.1 Critical Points of a Scalar Field
		2.2.2 Basins, Separatrices and Induced Topologies
	2.3 Topological Invariants (Advanced)
	References
Part I Descriptors
3 The Electron Density
	3.1 Introduction
	3.2 Topological Analysis of ρ
	3.3 Properties at Critical Points
		3.3.1 The Density at a Bond Critical Point
		3.3.2 Ellipticity
		3.3.3 Bond Radii
	3.4 The Quantum Theory of Atoms in Molecules
		3.4.1 Surface Terms
		3.4.2 Hermiticity
		3.4.3 Time Evolution of Open Systems
		3.4.4 Equations of Motion in Open Subsystems
		3.4.5 One-Electron Atomic Observables
		3.4.6 Atomic Properties
		3.4.7 Transferability of Atomic Properties
	3.5 Reduced Density Matrices and Multielectron Descriptors
		3.5.1 The Pair Density
		3.5.2 Energy: Interacting Quantum Atoms
		3.5.3 Pair Density and Electron Localization
		3.5.4 Domain-Averaged Fermi Holes and Natural Adaptive Orbitals
		3.5.5 Other Density and Reduced Density-Based Descriptors
	References
4 Electron Pairing Descriptors
	4.1 Introduction
	4.2 The Pauli Principle
	4.3 The Electron Localization Function (ELF)
		4.3.1 Definition
		4.3.2 Prototype Bond Types
		4.3.3 Analyzing ELF Results
		4.3.4 IQA for ELF
		4.3.5 ELF, Orbitals and Others
	4.4 Other Localization Descriptors
		4.4.1 The Laplacian of the Electron Density
		4.4.2 The Pair Density
		4.4.3 ELI
		4.4.4 LOL
		4.4.5 Eletron Pair Localization Function (EPLF)
	References
5 Weak Interactions
	5.1 Introduction
	5.2 Insight from Previous Tools
		5.2.1 QTAIM
		5.2.2 ELF
	5.3 The Non-covalent Interactions Index (NCI)
		5.3.1 Definition
		5.3.2 General Shape of s
		5.3.3 When to Use NCI
		5.3.4 Analysis of NCI Results
	5.4 Other Descriptors
		5.4.1 LED
		5.4.2 DORI
		5.4.3 Comparison
	References
Part II Applications
6 Molecules
	6.1 Structure
		6.1.1 QTAIM
		6.1.2 ELF
		6.1.3 NCI
	6.2 Reactivity
		6.2.1 Catastrophe Theory
		6.2.2 QTAIM
		6.2.3 QTAIM+ELF
	6.3 Trying to Go Predictive
		6.3.1 QTAIM
		6.3.2 ELF
		6.3.3 NCI
	References
7 Solid State
	7.1 Periodicity and Topology
		7.1.1 Topological Features
		7.1.2 Crystal Properties
	7.2 Structure
		7.2.1 QTAIM
		7.2.2 ELF
		7.2.3 NCI
	7.3 Phase Transitions
		7.3.1 QTAIM
		7.3.2 ELF
		7.3.3 NCI
	7.4 Experimental Densities
		7.4.1 QTAIM
		7.4.2 NCI
		7.4.3 ELF
	References
Part III Exercises
8 Algorithms and Software
	8.1 Algorithms
		8.1.1 CP Location
		8.1.2 Basin Integration
	8.2 Available Software
		8.2.1 AIMAll
		8.2.2 ToPMoD
		8.2.3 NCIPLOT
		8.2.4 CRITIC2
		8.2.5 NCIMilano
	References
9 Exercises
	9.1 Topology
		9.1.1 Exercises
	9.2 Before Starting: Obtaining the Electronic Structure Files
		9.2.1 Molecular Calculations: The wfn File
		9.2.2 Solid-State Files
	9.3 AIMAll
		9.3.1 Basic Instructions
		9.3.2 Running AIMQB
		9.3.3 Visualizing Results
		9.3.4 Exercises
	9.4 TopMod
		9.4.1 Basic Instructions
		9.4.2 Exercises
	9.5 NCIPLOT
		9.5.1 Basic Instructions
		9.5.2 Exercises
	9.6 CRITIC2
		9.6.1 Basic Instructions
		9.6.2 Exercises
	References
10 Solutions
	10.1 Topology
		10.1.1 Exercise 9.1.1摥映數爠eflinkextop19.1.19
	10.2 AIMAll
		10.2.1 Exercise 9.3.4.1摥映數爠eflinkexaim19.3.4.19
		10.2.2 Exercise 9.3.4.2摥映數爠eflinkexaim29.3.4.29
		10.2.3 Exercise 9.3.4.3摥映數爠eflinkexaim39.3.4.39
		10.2.4 Exercise 9.3.4.4摥映數爠eflinkexaim49.3.4.49
		10.2.5 Exercise 9.3.4.5摥映數爠eflinkexaim59.3.4.59
	10.3 TopMod
		10.3.1 Exercise 9.4.2.1摥映數爠eflinkexelf19.4.2.19
		10.3.2 Exercise 9.4.2.2摥映數爠eflinkexelf29.4.2.29
	10.4 NCIPLOT
		10.4.1 Exercise 9.5.2.1摥映數爠eflinkexnci19.5.2.19
		10.4.2 Exercise 9.5.2.2摥映數爠eflinkexnci29.5.2.29
		10.4.3 Exercise 9.5.2.3摥映數爠eflinkexnci39.5.2.39
	10.5 CRITIC2
		10.5.1 Exercise 9.6.2.1摥映數爠eflinkexcritic19.6.2.19
		10.5.2 Exercise 9.6.2.2摥映數爠eflinkexcritic29.6.2.29
		10.5.3 Exercise 9.6.2.3摥映數爠eflinkexcritic39.6.2.39
Appendix  Epilogue
Index
Index