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.
Sprache
Verlagsort
Zielgruppe
Maße
Höhe: 229 mm
Breite: 152 mm
Gewicht
ISBN-13
978-0-323-90865-8 (9780323908658)
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Schweitzer Klassifikation
Sergio Rampino was born in Mesagne (Apulia, Italy) in 1984. He graduated with honors in Chemistry (2007) and Italian Language and Literature (2012) at the University of Perugia (Umbria, Italy), where he also obtained his PhD in Chemistry (2011). In 2017 he was appointed lecturer in Theoretical and Computational Chemistry at the Scuola Normale Superiore in Pisa, where he presently teaches to both undergraduate and PhD students. His research, partly carried out at several European research and computing centres, has focused on several topics of general, physical and inorganic chemistry ranging from the quantum dynamics of elementary reactions to relativistic density-functional theory, the analysis of chemical bonding, and the use of virtual-reality technology for chemistry. In 2016 he was awarded the 'Eolo Scrocco' prize by the Division of Theoretical and Computational Chemistry of the Italian Chemical Society.
Autor*in
Lecturer, Theoretical and Computational Chemistry, Scuola Normale Superiore in Pisa, Italy
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
