Principles and Practices of Molecular Properties: Theory, Modeling, and Simulations

A comprehensive yet accessible exploration of quantum chemical methods for the determination of molecular properties of spectroscopic relevance

Molecular properties can be probed both through experiment and simulation. This book bridges these two worlds, connecting the experimentalist's macroscopic view of responses of the electromagnetic field to the theoretician’s microscopic description of the molecular responses. Comprehensive in scope, it also offers conceptual illustrations of molecular response theory by means of time-dependent simulations of simple systems.

This important resource in physical chemistry offers: 

• A journey in electrodynamics from the molecular microscopic perspective to the conventional macroscopic viewpoint
• The construction of Hamiltonians that are appropriate for the quantum mechanical description of molecular properties
• Time- and frequency-domain perspectives of light–matter interactions and molecular responses of both electrons and nuclei
• An introduction to approximate state response theory that serves as an everyday tool for computational chemists
• A unified presentation of prominent molecular properties

Principles and Practices of Molecular Properties: Theory, Modeling and Simulations is written by noted experts in the field. It is a guide for graduate students, postdoctoral researchers and professionals in academia and industry alike, providing a set of keys to the research literature.

Patrick Norman is Professor and Head of Theoretical Chemistry and Biology at KTH Royal Institute of Technology, Stockholm, Sweden. His research interests include response theory for non-resonant and resonant external fields in the UV/vis and X-ray regions. He is a co-author of the Dalton program.

Kenneth Ruud is Professor of Theoretical Chemistry at the University of Tromsø – The Arctic University of Norway. His research interests include linear and nonlinear response theory for mixed electric and magnetic fields as well as vibrational and medium effects. He is a co-author of the Dalton program.

Trond Saue is a directeur de recherché of the French National Center for Scientific Research (CNRS) working at Université Toulouse III-Paul Sabatier in France. His research focuses on relativistic methods in theoretical chemistry. He is a principal author of the DIRAC program.