Chemistry at the Frontier with Physics and Computer Science: Theory and Computation 1st Edition

Chemistry at the Frontier with Physics and Computer Science: Theory and Computation 1st Edition – Ebook Instant Download/Delivery ISBN(s): 9780323908658,0323908659,9780323908665, 0323908667

Product details:

• ISBN-10: 0323908667
• ISBN-13: 9780323908665
• Author: Sergio Rampino

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).

Table contents:

1. Introduction and scope

Part 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

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