Advances in Quantum Chemical Topology Beyond QTAIM

1st Edition - December 6, 2022
Editors: Juan I. Rodriguez, Fernando Cortés-Guzmán, James S.M. Anderson
Language: English
Paperback ISBN:
9 7 8 - 0 - 3 2 3 - 9 0 8 9 1 - 7
eBook ISBN:
9 7 8 - 0 - 3 2 3 - 9 0 8 9 2 - 4

Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-… Read more

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Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed.

Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties.

Cover image
Title page
Table of Contents
Copyright
Contributors
Chapter 1: Introduction to QTAIM and beyond
Abstract
1: Introduction
2: QTAIM
3: Beyond QTAIM
4: Mathematical fundamentals of QTAIM
References
Chapter 2: An introduction to quantum chemistry
Abstract
1: What is quantum chemistry?
2: The molecular equation
3: The electronic structure problem
4: Density functional theory
5: The nuclear problem
6: Quantum chemistry software packages
7: Concluding remarks
References
Chapter 3: New high-performance QTAIM algorithms: From organic photovoltaics to catalyst materials
Abstract
1: Introduction
2: QTAIM standard algorithms/software
3: New generation of high-performance QTAIM algorithms
4: QTAIM real-world applications
5: Conclusions
References
Chapter 4: Structural and bond evolutions during a chemical reaction
Abstract
1: Introduction
2: Energetic evolution
3: Geometry and structure
4: Catastrophe theory
5: Structural evolution and chemical change
6: Evolution of electron density
7: Evolution of the Laplacian of electron density
8: Electron localization function and its evolution
9: Evolution of the molecular electrostatic potential
10: Reaction evolution in terms of integrated properties
11: Perspectives
Bibliography
Chapter 5: The MC-QTAIM: A framework for extending the “atoms in molecules” analysis beyond purely electronic systems
Abstract
Acknowledgments
1: Introduction
2: Revealing AIM beyond purely electronic systems
3: AIM properties beyond purely electronic systems
4: Conclusion
References
Chapter 6: Theory developments and applications of next-generation QTAIM (NG-QTAIM)
Abstract
Acknowledgments
1: The vector-based perspective of chemical bonding
2: Origins of the NG-QTAIM bond-path framework set B
3: The NG-QTAIM bond-path precession K
4: The NG-QTAIM Uσ-space stress tensor trajectory Tσ(s)
5: Summary, future outlook and suggestions for further work
References
Chapter 7: Real-space description of molecular processes in electronic excited states
Abstract
Acknowledgments
1: Introduction
2: Charge distribution of electronic excited states
3: Excited-state aromaticity
4: Interacting quantum atoms
5: Conclusions
Appendix: One- and two-electron densities matrices
References
Chapter 8: Open quantum systems, electron distribution functions, fragment natural orbitals, and the quantum theory of atoms in molecules
Abstract
Acknowledgment
1: Introduction
2: Open quantum systems
3: An application of the open quantum systems viewpoint: Local spin
4: Electron number distribution functions
5: One-electron functions from real-space domains
6: Putting the machinery to work
References
Chapter 9: The Ehrenfest force
Abstract
Acknowledgments
1: Introduction
2: The stress tensor
3: Ehrenfest partitioning
4: Properties computed by the Ehrenfest force
5: The Ehrenfest potential
6: Conservative force related to the Ehrenfest force
7: Summary
References
Chapter 10: Relativistic QTAIM
Abstract
1: Introduction
2: Relativity, relativistic methods, and relativistic quantum chemistry
3: Relativistic effects in quantum chemistry
4: Relativistic methods and proper quantum subsystem
5: Relativistic effects on atoms in molecules
6: Conclusion
References
Chapter 11: Chemical insights from the Source Function reconstruction of scalar fields relevant to chemistry
Abstract
1: Introduction
2: The basic tenets of the SF approach
3: Specific features and general applications of the ED, ESD and MEP SF reconstructions
4: Applications of the ED SF
5: Applications of the ESD SF
6: Applications of the MEP SF
References
Chapter 12: Scalar and vector fields derived from magnetically induced current density
Abstract
1: Introduction
2: Magnetically induced current density
3: Topology of the current density
4: The current density tensor
5: ACID
6: AACID
7: Vorticity of J(r) (∇×J(r))
8: TVCD
9: Magnetically induced Lorentz force density
10: Other invariants of current density tensors
11: Other scalar fields related to the current density
12: Conclusions
References
Chapter 13: Gradient bundles
Abstract
1: Introduction
2: Methods for creating gradient bundles
3: Kinetic energy distributions
4: Changes in gradient bundle size and shape
5: Predicting reactivity from reactant state charge density
6: Effect of electric fields on gradient bundles
7: Outlook
References
Chapter 14: Nonnuclear maxima in the molecular electron density
Abstract
Acknowledgments
1: Introduction
2: NNA in diatomics
3: NNAs in molecules and complexes
4: Bright Wilson justification of the first Hohenberg-Kohn theorem
5: Conclusion
References
Chapter 15: Spin polarization of the atomic valence shell in metal complexes
Abstract
1: Introduction
2: Laplacian of electron density
3: Valence shell
4: Atomic graph
5: Atomic spin graphs and catastrophe process
6: Polarization of the metal valence shell in metal-ligand interaction
7: Atomic graphs in the excited states
8: Relationship between the atomic graph and the atomic polarization
9: Energy polarization within the valence shell
10: Conclusions
References
Chapter 16: A bond bundle case study of Diels-Alder catalysis using oriented electric fields
Abstract
Acknowledgments
1: Introduction—Atomic basins and bond bundles
2: Background
3: Computational methods
4: Results and discussion
5: Conclusions
References
Chapter 17: Applications of the quantum theory of atoms in molecules and the interacting quantum atoms methods to the study of hydrogen bonds
Abstract
Acknowledgment
1: Introduction
2: Review of the quantum theory of atoms in molecules and the interacting quantum atoms energy partition
3: The chemical nature of hydrogen bonds as revealed by QTAIM and IQA
4: Summary
References
Chapter 18: Recent advances on halogen bonds within the quantum theory of atoms-in-molecules
Abstract
Acknowledgments
1: Introduction
2: QTAIM basics
3: Specific QTAIM tools for halogen bonds
4: Some QTAIM results about halogen bonds
5: Conclusions
References
Chapter 19: The Non-Covalent Interactions index: From biology to chemical reactivity and solid-state
Abstract
1: Introduction
2: Theoretical background
3: Ligand-protein interactions
4: Interplay between inter and intramolecular interactions in reaction mechanisms
5: NCI applied to experimental electron densities
6: Concluding remarks
References
Chapter 20: Photochemistry: A topological perspective
Abstract
1: Introduction
2: Theory
3: QTAIM-photochemistry
4: QTAIM applications in photochemistry
5: Alternative topological approaches
6: Final comment
References
Index

Juan I. Rodriguez

Juan I. Rodríguez is a full professor at Instituto Politécnico Nacional-México since 2014. He obtained his PhD in quantum chemistry under the supervision of Prof. Paul Ayers developing efficient Density Functional Theory (DFT) numerical methodologies. He also worked with Prof. Richard Bader as a postdoctoral research assistant focusing on developing high performance algorithms for computing Bader’s QTAIM properties of “big” CPU-time-prohibiting systems. These methods were implemented in the “Amsterdam Density Functional” package (ADF). Currently prof. Rodríguez and his research group uses DFT-QTAIM based calculations to study materials for technological applications in organic solar cells, hydrogen evolution catalyst, virus biosensors, water pollution, etc.

Affiliations and expertise

Instituto Politécnico Nacional-México, Mexico City, 07738

Fernando Cortés-Guzmán

Fernando Cortés-Guzmán is a full professor at the Instituto de Química, Universidad Nacional Autónoma de México since 2008. He received his Ph.D. under Dr. Gabriel E. Cuevas González Bravo at UNAM. He also worked with Prof. Richard Bader as a postdoctoral research assistant focusing Metal-Ligand interactions. He focuses on the study of the evolution of specific interactions throughout a chemical process, both in the basal and excited state, using the local and integrated properties of scalar fields in order to understand and predict reactivity and molecular recognition.

Affiliations and expertise

Instituto de Química, UNAM Ciudad Universitaria Mexico City, Mexico

James S.M. Anderson

James S. M. Anderson is an associate professor at Instituto de Química, Universidad Nacional Autónoma de México since 2019. He received his Ph.D. under Prof. Paul W. Ayers at McMaster University where he developed algorithms for finding exact solutions for the equations appropriate for quantum chemistry. He completed a postdoctoral stays with Prof. Takaharu Otsuka at the University of Tokyo, Prof. Wenjian Liu at Peking University, Dr. Seiji Yunoki at RIKEN, and Prof. Koichi Yamashita at the University of Tokyo. Currently Prof. Anderson and coworkers carry out research in: 1) Developing methods that accurately approximate the electronic structure of atoms, molecules, clusters, and chemical systems. 2) Developing computational facile models that provide intuition into a molecules or chemical system, with a strong preference for models that are derived directly from formal mathematics. 3) Using mathematical theorems and analytic solutions to model equations to gain insight into chemistry.

Affiliations and expertise

Instituto de Química, UNAM Ciudad Universitaria Mexico City, Mexico

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Advances in Quantum Chemical Topology Beyond QTAIM

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Institutional subscription on ScienceDirect

Juan I. Rodriguez

Fernando Cortés-Guzmán

James S.M. Anderson