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.
Author(s): Sergio Rampino
Publisher: Elsevier
Year: 2022
Language: English
Pages: 294
City: Amsterdam
Front Cover
Chemistry at the Frontier with Physics and Computer Science
Copyright
Contents
Biography
Preface
1 Introduction and scope
1.1 Introduction and scope
1.2 Notation and conventions
Part I Physics and chemistry
2 The physics of molecular systems
2.1 Classical and quantum mechanics
2.2 The Schrödinger equation and the molecular Hamiltonian
2.3 The Born–Oppenheimer approximation
3 Chemical concepts and their physical counterpart
3.1 Reductionism, emergentism, or fusionism?
3.2 Chemical reactions
3.3 Chemical bonding
4 A brief historical account
Part II Nuclear dynamics and chemical reactions
5 Reactive collisions
5.1 Atom–diatom collisions
5.2 The experimental perspective: crossed molecular beams
5.3 The chemistry of the interstellar medium
6 The potential-energy surface
6.1 Analytical formulations of the potential-energy surface
6.2 Configuration-space sampling
6.3 Visualization and analysis: the H + H2 reaction
7 Theoretical treatments
7.1 Classical trajectories
7.2 The quantum approach
7.3 Wavepacket methods
8 From theory to computing: collinear reactive scattering with real wavepackets
8.1 The real-wavepacket method
8.2 Computational aspects
8.3 The vibrational eigenvalue problem
9 From reaction dynamics to chemical kinetics
9.1 The reaction rate constant
9.2 Kinetic treatment of astrochemical reactions
9.3 Master-equation approaches
10 Application: C + CH+ –> C2+ + H: an astrochemical reaction
10.1 The C + CH+ –> C2+ + H reaction
10.2 The potential-energy surface
10.3 Dynamics and kinetics
11 Towards complexity
11.1 Approximate quantum methods
11.2 Molecular dynamics and stochastic approaches
11.3 Beyond the Born–Oppenheimer approximation
Part III Electronic structure and chemical bonding
12 The wavefunction and the electron density
12.1 The Hartree–Fock model
12.2 The electronic correlation
12.3 Density-functional theory
13 From theory to computing: the Hartree–Fock model
13.1 The Roothaan–Hall equations
13.2 Self-consistent field procedure
13.3 Basis functions and one- and two-electron integrals
Overlap integrals
Kinetic-energy integrals
Nuclear-attraction integrals
Electronic-repulsion integrals
14 The atom and the bond
14.1 Partitioning schemes
Voronoi tessellation
Mulliken population analysis
Hirshfeld partitioning scheme
14.2 The quantum theory of atoms in molecules
14.3 Charge-redistribution analysis
15 From theory to computing: analyzing the electron-charge redistribution
15.1 Object-based programming
15.2 Working with discretized electron densities
15.3 Implementation notes
16 Application: donation and backdonation in coordination chemistry
16.1 The metal–carbonyl coordination bond
16.2 Bond properties and experimental observables
16.3 Selectively probing σ-donation and π-backdonation
17 Relativity and chemistry
17.1 Relativistic quantum chemistry
17.2 Dirac–Kohn–Sham calculations
17.3 Relativity and the periodic table
Part IV Chemistry and computer science
18 Scientific computing
18.1 Scientific programming
18.2 High-performance and high-throughput computing
18.3 Parallelizing a Dirac–Kohn–Sham program
19 Virtual reality
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
20 Data-driven chemistry
20.1 A data-driven approach to science
20.2 Machine-learning techniques
20.3 Machine learning in chemistry
21 Towards open molecular science
21.1 Open-science basics
21.2 Open research, open software, open data
21.3 Collaborative frameworks
Concluding remarks
Bibliography
Index
Back Cover
