
Chemistry at the Frontier with Physics and Computer Science
Theory and Computation
- 1st Edition - May 16, 2022
- Imprint: Elsevier
- Author: Sergio Rampino
- Language: English
- Paperback ISBN:9 7 8 - 0 - 3 2 3 - 9 0 8 6 5 - 8
- eBook ISBN:9 7 8 - 0 - 3 2 3 - 9 0 8 6 6 - 5
Chemistry at the Frontier with Physics and Computer Science: Theory and Computation shows how chemical concepts relate to their physical counterparts and can be effective… Read more

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Request a sales quoteChemistry 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
1. Introduction and scope
Part I: Physics and chemistry
3. Chemical concepts and their physical counterpart
4. A brief historical account
Part II: Nuclear dynamics and chemical reactions
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
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
19. Virtual reality
20. Data-driven chemistry
21. Towards open molecular science
- Edition: 1
- Published: May 16, 2022
- No. of pages (Paperback): 294
- Imprint: Elsevier
- Language: English
- Paperback ISBN: 9780323908658
- eBook ISBN: 9780323908665
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