Chemistry at the Frontier with Physics and Computer Science: Theory and Computation

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. 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