http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
Chemistry at the Frontier with Physics and Computer Science
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
Amsterdam, Netherlands ; Oxford, United Kingdom ; Cambridge, MA : Elsevier, [2022]