The theme of 'escape from metastable states', either via noise-assisted hop- ping and/or quantum tunneling, is pivotal to many scientific disciplines. It impacts on suchdiversephysical,chemicalandbiologicalprocessesasdiffu- sion in solids, chemical reactions per se, nucleation phenomenaand transfer ofmatter and information in biologicalcomplexes, to name only a few. With 'New Trends in Kramers' Reaction Rate Theory' this book fills yet another part of the multifaceted scope which underpins the Understanding of Chemical Reactivity. Since the publication of the comprehensive review about...

Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties. Both theoretical content and computational methodology are developing at a pace which offers researchers new opportunities in areas such as quantum chemistry, cluster science, and solid state physics.
This volume contains ten contributions by leading scientists in the field and provides an authoritative overview of the most important developments. The book focuses on the...

The last decade has witnessed significant advances in the ability to generate short light pulses throughout the optical spectrum. These developments have had a tremendous impact on the field of chemical dynamics. Fundamental questions concerning chemical reactions, once thought to be unaddressable, are now easily studied in real-time experiments. Ultrafast spectroscopies are currently being used to study a variety of fundamental chemical phenomena. This book focuses on some of the experimental and associated theoretical studies of reactions in clusters, liquid and solid media. Many of the...

The concept of macroscopic waves and patterns developing from chemical reaction coupling with diffusion was presented, apparently for the first time, at the Main Meeting of the Deutsche Bunsengesellschaft fur Angewandte Physikalische Chemie, held in Dresden, Germany from May 21 to 24, 1906. Robert Luther, Director of the Physical Chemistry Laboratory in Leipzig, read his paper on the discovery and analysis of propagating reaction-diffusion fronts in autocatalytic chemical reactions [1, 2]. He presented an equation for the velocity of these new waves, V = a(KDC)1/2, and asserted that they...

The progress in computer technology during the last 10-15 years has enabled the performance of ever more precise quantum mechanical calculations related to structure and interactions of chemical compounds. However, the qualitative models relating electronic structure to molecular geometry have not progressed at the same pace. There is a continuing need in chemistry for simple concepts and qualitatively clear pictures that are also quantitatively comparable to ab initio quantum chemical calculations. Topological methods and, more specifically, graph theory as a fixed-point topology, provide in...

Organometallic Ion Chemistry features eight chapters, written by acknowledged authorities, covering the gas-phase chemistry of organometallic ions. Topics covered include: periodic trends in gas-phase thermochemistry of transition metal-ligand systems; ab initio calculations to determine electronic structure, geometric structure, and thermochemistry of metal-containing systems; electronic state effects on metal ion reactivity; organometallic ion photochemistry; applications of gas-phase electron transfer equilibria in organometallic redox thermochemistry. Also included are state of ...