Concepts and Methods in Modern Theoretical Chemistry : Statistical Mechanics

Offering chapters written by experts in their fields, this book focuses on the statistical treatment of assemblies of atoms and molecules, including computer simulation methods (both ab initio and classical molecular dynamics) as well as various aspects of chemical dynamics. Itenables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict chemical dynamics. Paying particular attention to current trends in the field, this book covers both theory and applications.

Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics, the second book in a two-volume set, focuses on the dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict chemical dynamics.

This book covers a wide range of subjects, including discussions on the following topics:

• Time-dependent DFT



• Quantum fluid dynamics (QFD)



• Photodynamic control, nonlinear dynamics, and quantum hydrodynamics



• Molecules in a laser field, charge carrier mobility, and excitation energy transfer



• Mechanisms of chemical reactions



• Nucleation, quantum Brownian motion, and the third law of thermodynamics



• Transport properties of binary mixtures

Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts’ perspectives. This book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.