Chemistry at the Frontier with Physics and Computer Science (ePub)
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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 examples of scientific programming in modern Fortran for problems related to the modeling of chemical reaction dynamics and the analysis of chemical bonding
- Autor: Sergio Rampino
- 2022, 294 Seiten, Englisch
- Verlag: Elsevier Science & Techn.
- ISBN-10: 0323908667
- ISBN-13: 9780323908665
- Erscheinungsdatum: 16.05.2022
Abhängig von Bildschirmgröße und eingestellter Schriftgröße kann die Seitenzahl auf Ihrem Lesegerät variieren.
- Dateiformat: ePub
- Größe: 16 MB
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