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Advances in Quantum Chemical Topology Beyond QTAIM

Object category:
Elektronische Ressource
Person/Institution:
Rodriguez, Juan I.
Cortés-Guzmán, Fernando
Anderson, James S. M.
Publisher:
Elsevier
Place of publication:
San Diego
Date:
2022
Extent, illustration, format:
1 online resource (570 pages)
Language:
Englisch
Abstract:
Intro -- Advances in Quantum Chemical Topology Beyond QTAIM -- Copyright -- Contents -- Contributors -- Chapter 1: Introduction to QTAIM and beyond -- 1. Introduction -- 2. QTAIM -- 2.1. The electron density topology -- 2.2. Descriptor functions and the chemical bond -- 2.3. Integrated or atomic properties -- 2.4. Attractors and basins: Canonical QTAIM atom -- 3. Beyond QTAIM -- 4. Mathematical fundamentals of QTAIM -- 4.1. Definition of an atom -- 4.1.1. Hard-Wall atoms and QTAIM -- 4.2. The Bader-stationary action: A proper quantum subsystem -- References -- Chapter 2: An introduction to quantum chemistry -- 1. What is quantum chemistry? -- 2. The molecular equation -- 2.1. The Born-Oppenheimer approximation -- 3. The electronic structure problem -- 3.1. Determination of the many-electron wave-function -- 3.2. Beyond a single determinant -- 4. Density functional theory -- 4.1. Solution of the Kohn-Sham equations -- 5. The nuclear problem -- 5.1. Potential energy surfaces -- 5.2. The Hellmann-Feynman theorem and molecular stability -- 5.3. Geometry optimization -- 6. Quantum chemistry software packages -- 7. Concluding remarks -- References -- Chapter 3: New high-performance QTAIM algorithms: From organic photovoltaics to catalyst materials -- 1. Introduction -- 2. QTAIM standard algorithms/software -- 3. New generation of high-performance QTAIM algorithms -- 4. QTAIM real-world applications -- 4.1. Organic photovoltaics -- 4.2. Nanostructures as wires -- 4.3. Catalyst materials -- 5. Conclusions -- References -- Chapter 4: Structural and bond evolutions during a chemical reaction -- 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.
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Universität Erfurt
Forschungsbibliothek Gotha
Schloss Friedenstein
Schlossplatz 1
99867 Gotha
+49 361 737-5540
bibliothek.gotha(at)uni-erfurt.de
Created:
2023-04-12
Last changed:
2022-12-16
Added to portal:
2023-04-12