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Chemistry at the Frontier with Physics and Computer Science
Theory and Computation
1st Edition - May 16, 2022
Author: Sergio Rampino
Language: English
Paperback ISBN:9780323908658
9 7 8 - 0 - 3 2 3 - 9 0 8 6 5 - 8
eBook ISBN:9780323908665
9 7 8 - 0 - 3 2 3 - 9 0 8 6 6 - 5
Chemistry at the Frontier with Physics and Computer Science: Theory and Computation shows how chemical concepts relate to their physical counterparts and can be effective…Read more
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Chemistry at the Frontier with Physics and Computer Science: Theory and Computation shows how chemical concepts relate to their physical counterparts and can be effectively explored via computational tools. It provides a holistic overview of the intersection of these fields and offers practical examples on how to solve a chemical problem from a theoretical and computational perspective, going from theory to models, methods and implementation. Sections cover both sides of the Born-Oppenheimer approximation (nuclear dynamics and electronic structure), chemical reactions, chemical bonding, and cover theory to practice on three related physical problems (wavepacket dynamics, Hartree-Fock equations and electron-cloud redistribution).
Drawing on the interdisciplinary knowledge of its expert author, this book provides a contemporary guide to theoretical and computational chemistry for all those working in chemical physics, physical chemistry and related fields.
Combines a ‘big picture’ overview of chemistry as it relates to physics and computer science, including detailed guidance on tackling chemistry problems from both theoretical and computational perspectives
Treats nuclear dynamics and electronic structure on the same footing in discussions of the Born-Oppenheimer approximation
Includes examples of scientific programming in modern Fortran for problems related to the modeling of chemical reaction dynamics and the analysis of chemical bonding
Students and researchers in theoretical, physical and computational chemistry, chemical physics, physics and computer science
Cover image
Title page
Table of Contents
Copyright
Dedication
Biography
Sergio Rampino
Preface
Chapter 1: Introduction and scope
Abstract
1.1. Introduction and scope
1.2. Notation and conventions
Part I: Physics and chemistry
Chapter 2: The physics of molecular systems
Abstract
2.1. Classical and quantum mechanics
2.2. The Schrödinger equation and the molecular Hamiltonian
2.3. The Born–Oppenheimer approximation
Bibliography
Chapter 3: Chemical concepts and their physical counterpart
Abstract
3.1. Reductionism, emergentism, or fusionism?
3.2. Chemical reactions
3.3. Chemical bonding
Bibliography
Chapter 4: A brief historical account
Abstract
Bibliography
Part II: Nuclear dynamics and chemical reactions
Chapter 5: Reactive collisions
Abstract
5.1. Atom–diatom collisions
5.2. The experimental perspective: crossed molecular beams
5.3. The chemistry of the interstellar medium
Bibliography
Chapter 6: The potential-energy surface
Abstract
6.1. Analytical formulations of the potential-energy surface
6.2. Configuration-space sampling
6.3. Visualization and analysis: the H + H2 reaction
Bibliography
Chapter 7: Theoretical treatments
Abstract
7.1. Classical trajectories
7.2. The quantum approach
7.3. Wavepacket methods
Bibliography
Chapter 8: From theory to computing: collinear reactive scattering with real wavepackets
Abstract
8.1. The real-wavepacket method
8.2. Computational aspects
8.3. The vibrational eigenvalue problem
Bibliography
Chapter 9: From reaction dynamics to chemical kinetics
Abstract
9.1. The reaction rate constant
9.2. Kinetic treatment of astrochemical reactions
9.3. Master-equation approaches
Bibliography
Chapter 10: Application: C + CH+ → C2+ + H: an astrochemical reaction
Abstract
10.1. The C + CH+ → C2+ + H reaction
10.2. The potential-energy surface
10.3. Dynamics and kinetics
Bibliography
Chapter 11: Towards complexity
Abstract
11.1. Approximate quantum methods
11.2. Molecular dynamics and stochastic approaches
11.3. Beyond the Born–Oppenheimer approximation
Bibliography
Part III: Electronic structure and chemical bonding
Chapter 12: The wavefunction and the electron density
Abstract
12.1. The Hartree–Fock model
12.2. The electronic correlation
12.3. Density-functional theory
Bibliography
Chapter 13: From theory to computing: the Hartree–Fock model
Abstract
13.1. The Roothaan–Hall equations
13.2. Self-consistent field procedure
13.3. Basis functions and one- and two-electron integrals
Bibliography
Chapter 14: The atom and the bond
Abstract
14.1. Partitioning schemes
14.2. The quantum theory of atoms in molecules
14.3. Charge-redistribution analysis
Bibliography
Chapter 15: From theory to computing: analyzing the electron-charge redistribution
Abstract
15.1. Object-based programming
15.2. Working with discretized electron densities
15.3. Implementation notes
Bibliography
Chapter 16: Application: donation and backdonation in coordination chemistry
Abstract
16.1. The metal–carbonyl coordination bond
16.2. Bond properties and experimental observables
16.3. Selectively probing σ-donation and π-backdonation
Bibliography
Chapter 17: Relativity and chemistry
Abstract
17.1. Relativistic quantum chemistry
17.2. Dirac–Kohn–Sham calculations
17.3. Relativity and the periodic table
Bibliography
Part IV: Chemistry and computer science
Chapter 18: Scientific computing
Abstract
18.1. Scientific programming
18.2. High-performance and high-throughput computing
18.3. Parallelizing a Dirac–Kohn–Sham program
Bibliography
Chapter 19: Virtual reality
Abstract
19.1. Scientific visualization and virtual reality
19.2. A walk through chemistry: immersive exploration of potential-energy landscapes
19.3. Chemistry at your fingertips: an immersive laboratory for the analysis of chemical bonding
Bibliography
Chapter 20: Data-driven chemistry
Abstract
20.1. A data-driven approach to science
20.2. Machine-learning techniques
20.3. Machine learning in chemistry
Bibliography
Chapter 21: Towards open molecular science
Abstract
21.1. Open-science basics
21.2. Open research, open software, open data
21.3. Collaborative frameworks
Bibliography
Concluding remarks
Bibliography
Bibliography
Index
No. of pages: 294
Language: English
Edition: 1
Published: May 16, 2022
Imprint: Elsevier
Paperback ISBN: 9780323908658
eBook ISBN: 9780323908665
SR
Sergio Rampino
Sergio Rampino was born in Mesagne (Apulia, Italy) in 1984. He graduated with honors in Chemistry (2007) and Italian Language and Literature (2012) at the University of Perugia (Umbria, Italy), where he also obtained his PhD in Chemistry (2011). In 2017 he was appointed lecturer in Theoretical and Computational Chemistry at the Scuola Normale Superiore in Pisa, where he presently teaches to both undergraduate and PhD students. His research, partly carried out at several European research and computing centres, has focused on several topics of general, physical and inorganic chemistry ranging from the quantum dynamics of elementary reactions to relativistic density-functional theory, the analysis of chemical bonding, and the use of virtual-reality technology for chemistry. In 2016 he was awarded the 'Eolo Scrocco' prize by the Division of Theoretical and Computational Chemistry of the Italian Chemical Society.
Affiliations and expertise
Lecturer, Theoretical and Computational Chemistry, Scuola Normale Superiore in Pisa, Italy
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