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,ModelingandSimulations 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.

Keywords: Postulates of quantum mechanics; Lagrangian and Hamiltonian formalisms; wave functions and operators; time evolution of wave functions; variational principle; Maxwell's equations; electromagnetic potentials and gauge freedom; electromagnetic waves and polarization; particles in electromagnetic fields; multipolar gauge; multipole expansions; spatial averaging; polarization and magnetization; linear media; linear medium; frequency dependence of permittivity; rotational averages; time symmetries; spatial symmetries; rotations; Ehrenfest; quasi-energy; response theory; response functions; dispersion; oscillator strength and sum rules; absorption; dichroism; birefringence; absorption cross section; density matrix; Liouville equation; relaxation; spectroscopy; electronic; vibrational; polarizabilities; hyperpolarizabilities; two-photon absorption; TPA; circular dichroism; CD; IR absorption; Raman scattering; optical activity; Zeeman interaction; electron paramagnetic resonance; EPR; nuclear magnetic resonance; NMR; Principles and Practices of Molecular Properties: Theory; Modeling and Simulations; Patrick Norman; Kenneth Ruud; Trond Saue, Computational Chemistry & Molecular Modeling, Quantum Physics & Field Theory, Computational Chemistry & Molecular Modeling, Quantum Physics & Field Theory