This graduate textbook provides comprehensive information on topological analysis in real space of the electronic structure. Application of the topological tools is becoming routine for understanding the outcome of quantum chemical calculations. This title thoroughly reviews a selection of currently available topological tools, their use and spectrum of applications and provides graduate students and researchers with information not easily obtained from the available textbooks. The book is accompanied by worked examples, exercises and solutions and is a great tool for any quantum chemistry or computational chemistry course at the graduate and advanced undergraduate levels.
Author(s): Ángel Martín Pendás, Julia Contreras-García
Series: Theoretical Chemistry and Computational Modelling
Publisher: Springer
Year: 2023
Language: English
Pages: 414
City: Cham
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
