TY - BOOK AU - Norman,Patrick AU - Ruud,Kenneth AU - Saue,Trond TI - Principles and practices of molecular properties: theory, modeling and simulations SN - 9781118794838 AV - QD480 .N67 2018eb U1 - 539/.12 23 PY - 2018/// CY - Hoboken, NJ PB - John Wiley & Sons KW - Molecules KW - Models KW - Chemistry, Organic KW - Chemistry, Inorganic KW - SCIENCE KW - Physics KW - Quantum Theory KW - bisacsh KW - fast KW - Molekül KW - gnd KW - Physikalische Chemie KW - Theoretische Chemie KW - Electronic books N1 - Includes bibliographical references and index; Quantum mechanics -- Particles and fields -- Symmetry -- Exact-state response theory -- Electronic and nuclear contributions to molecular properties -- Approximate electronic state response theory -- Response functions and spectroscopies N2 - 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 UR - https://doi.org/10.1002/9781118794821 ER -