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

By 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).

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.

• Format: Paperback
• Language: English
• ISBN: 0323908659
• ISBN13: 9780323908658
• Release Date: June 2022
• Publisher: Elsevier
• Length: 294 Pages
• Weight: 0.88 lbs.
• Dimensions: 0.6" x 6.0" x 9.0"