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

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. 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 supplementary videos and virtual reality content to further support learning INDICE: 1. Introduction and scopePart 1: Physics and chemistry2. The physics of molecular systems3. Chemical concepts and their physical counterpart4. A brief historical accountPart 2: Nuclear dynamics and chemical reactions5. Reactive collisions6. The potential-energy surface7. Theoretical treatments8. From theory to computing: wavepacket dynamics of atom-diatom reactions9. From reaction dynamics to chemical kinetics10. Application: C + CH+ C2+ + H: an astrochemical reactionPart 3: Electronic structure and chemical bonding11. The electron density12. From theory to computing: the Hartree-Fock model13. The atom and the bond14. From theory to computing: modelling the electron-charge redistribution15. Application: The metal carbonyl bond16. Relativity and chemistry17. Beyond the Born-Oppenheimer approximationPart 4: Chemistry and Computer Science18. Scientific computing19. Virtual reality20. Data-driven Chemistry21. Towards Molecular Open-Science

• ISBN: 978-0-323-90865-8
• Editorial: Elsevier
• Encuadernacion: Rústica
• Páginas: 288
• Fecha Publicación: 01/07/2022
• Nº Volúmenes: 1
• Idioma: Inglés