Chemistry at the Frontier with Physics and Computer Science: Theory and Computation 1st edition – Ebook PDF Instant 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:
Chapter 1: Introduction and scope
Part I: Physics and chemistry
Chapter 2: The physics of molecular systems
Chapter 3: Chemical concepts and their physical counterpart
Chapter 4: A brief historical account
Part II: Nuclear dynamics and chemical reactions
Chapter 5: Reactive collisions
Chapter 6: The potential-energy surface
Chapter 7: Theoretical treatments
Chapter 8: From theory to computing: collinear reactive scattering with real wavepackets
Chapter 9: From reaction dynamics to chemical kinetics
Chapter 10: Application: C + CH+ → C2+ + H: an astrochemical reaction
Chapter 11: Towards complexity
Part III: Electronic structure and chemical bonding
Chapter 12: The wavefunction and the electron density
Chapter 13: From theory to computing: the Hartree–Fock model
Chapter 14: The atom and the bond
Chapter 15: From theory to computing: analyzing the electron-charge redistribution
Chapter 16: Application: donation and backdonation in coordination chemistry
Chapter 17: Relativity and chemistry
Part IV: Chemistry and computer science
Chapter 18: Scientific computing
Chapter 19: Virtual reality
Chapter 20: Data-driven chemistry
Chapter 21: Towards open molecular science
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