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.
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Table of Contents
1. Introduction and scopePart I: Physics and chemistry 2. The physics of molecular systems 3. Chemical concepts and their physical counterpart 4. A brief historical account
Part II: Nuclear dynamics and chemical reactions 5. Reactive collisions 6. The potential-energy surface 7. Theoretical treatments 8. From theory to computing: collinear reactive scattering with real wavepackets 9. From reaction dynamics to chemical kinetics 10. Application: C + CH+ -> C2+ + H: an astrochemical reaction 11. Towards complexity
Part III: Electronic structure and chemical bonding 12. The wavefunction and the electron density 13. From theory to computing: the Hartree-Fock model 14. The atom and the bond 15. From theory to computing: analyzing the electron-charge redistribution 16. Application: donation and backdonation in coordination chemistry 17. Relativity and chemistry
Part IV: Chemistry and Computer Science 18. Scientific computing 19. Virtual reality 20. Data-driven chemistry 21. Towards open molecular science
