Bücher der Reihe SpringerBriefs in Electrical and Magnetic Properties of Atoms, Molecules, and Clusters

This brief explains the theory of the interaction-induced electrical properties of van der Waals complexes. It focuses on the interaction-induced electrical dipole moments, polarizabilities and first hyperpolarizabilities of atom-atomic, atom-molecular and molecular-molecular van der Waals complexes.

This brief is based on computations performed on unary neutral and charged iron clusters, binary iron clusters, and iron clusters interacting with carbon and oxygen atoms as well as with a number of diatomics and water.

For design purposes one needs to relate the structure of proposed materials to their NLO (nonlinear optical) and other properties, which is a situation where theoretical approaches can be very helpful in providing suggestions for candidate systems that subsequently can be synthesized and studied experimentally.

This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules.

The aim of this brief is to present, in sufficient detail, a non-perturbative technique for calculating optical hyperpolarizabilities. The resulting computation is very predictable and suitable for automation, in contrast to perturbative methods that typically rely on iterative methods.

A broad range of state-of-the-art methods to determine properties of clusters are presented. Furthermore, existing theoretical models to explain the experimental observations are introduced and the possibility to deduce structural information from measurements of dielectric properties is discussed.

This Brief presents the main aspects of the response functions theory (RFT) for molecular solutes described within the framework of the Polarizable Continuum Model (PCM).