Chemistry at the Frontier with Physics and Computer Science

Chemistry at the Frontier with Physics and Computer Science

Theory and Computation

1st Edition - May 16, 2022

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  • Author: Sergio Rampino
  • Paperback ISBN: 9780323908658
  • eBook ISBN: 9780323908665

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Description

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.

Key Features

  • 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

Readership

Students and researchers in theoretical, physical and computational chemistry, chemical physics, physics and computer science

Table of Contents

  • 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

Product details

  • No. of pages: 294
  • Language: English
  • Copyright: © Elsevier 2022
  • Published: May 16, 2022
  • Imprint: Elsevier
  • Paperback ISBN: 9780323908658
  • eBook ISBN: 9780323908665

About the Author

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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