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With the central importance of electric polarizability and hyperpolarizability for a wide spectrum of activities, this book charts the trends in the accurate theoretical determination of these properties in specialized fields. The contributions include reviews and original papers that extend from methodology to applications in specific areas of primary importance such as cluster science and organic synthesis of molecules with specific properties.
Covers such subjects as: Ab initio and Density functional theory calculations of electric polarizability and hyperpolarizability, intermolecular forces, aromaticity, electric properties of solvated molecules, NLO materials, Raman intensities, polarizability of metal and semiconductor clusters, relativistic effects on electric properties, and more.
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 volume contains a collection of the lectures of the invited speakers and symposium organizers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. The content of the papers bears upon new developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering. Molecular Science is a privileged ground for the application and evaluation of new mathematical tools and computational methods. In recent years, novelty and progress with greatest conceivable speed is common experience. This flavor of research findings carrying many consequences for distant fields is easily evidenced in the lectures collected in this volume.
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics on the use of quantum mechanical methods to calculate molecular properties including response properties. Linear and non-linear response methods have been developed and implemented for most of the approximate wave functions used in quantum chemistry, giving a range of computational methods of varying cost and accuracy. Thus it is presently possible to calculate for example excitation energies, linear and nonlinear optical properties, one- and multi-photon transition rates, and magnetically induced transition moments for a wide range of molecules and target accuracies. These calculations aid in the interpretation of a wide range of spectroscopy including electron spin resonance, nuclear magnetic resonance and magnetic circular dichroism and general laser spectroscopy.
Divided into five major parts, the two volumes of this ready reference cover the tailoring of theoretical methods for biochemical computations, as well as the many kinds of biomolecules, reaction and transition state elucidation, conformational flexibility determination, and drug design. Throughout, the chapters gradually build up from introductory level to comprehensive reviews of the latest research, and include all important compound classes, such as DNA, RNA, enzymes, vitamins, and heterocyclic compounds. The result is in-depth and vital knowledge for both readers already working in the field as well as those entering it. Includes contributions by Prof. Ada Yonath (Nobel Prize in Chemistry 2009) and Prof. Jerome Karle (Nobel Prize in Chemistry 1985).
This book is an in-depth review of experiment and theory on electric-dipole polarizabilities. It is broad in scope, encompassing atomic, molecular, and cluster polarizabilities. Both static and dynamic polarizabilities are treated (in the absence of absorption) and a full tensor picture of the polarizability is used. Traditional experimental techniques for measuring electric polarizabilities are described in detail. Recently developed experimental methods, including light forces, position-sensitive time-of-flight deflection, and atom interferometry, are also extensively discussed. Theoretical techniques for calculating polarizabilities are reviewed, including a discussion on the use of Gaussian basis sets. Many important comparisons between theory and experiment are summarized in an extensive set of tables of polarizabilities of important atoms, molecules, and clusters. Applications of polarizabilities to many areas of chemistry and physics are described, including optics, chemical structure, interactions of gases and particles with surfaces, and the interaction of molecules with light. The emphasis is on a lucid presentation of the ideas and results with up-to-date discussions on important applications such as optical tweezers and nanostructure fabrication. This book provides an excellent overview of the importance of polarizabilities in understanding the physical, electronic, and optical properties of particles in a regime that goes from free atoms to condensed-phase clusters.
This volume is an interdisciplinary treatise on the theoretical approach to solvation problems. It describes the essential details of the theoretical methods and places them into the context of modern applications, and hence is of broad interest to theoreticians and experimentalists. The assembly of these modern methods and applications into one volume is a unique contribution to date and gives a broad and ample description of the field in its present stage of development.
The papers collected in this volume in honor of the late Stanisław Kielich cover an impressive range of modern subjects in molecular science. These subjects include, among others, the nonlinear optics of molecules, new approaches to the electronic structure of large molecules, the properties of carbon nanotubes, fluorescence polarization spectroscopy, computational studies of systems of fundamental interest to collision-induced spectroscopy, the simulation of fluids, NLO materials, chemical bonding in complex molecules, the NLO properties of functionalized DNA and the magnetic properties of molecular assemblies. Written by eminent specialists, the papers should offer valuable guidance to a wide community of graduate students and researchers.
Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications reviews the latest computational tools and approaches available for accurately assessing the properties of a cluster, while also highlighting how such clusters can be adapted and utilized for the development of novel materials and applications. Sections provide an introduction to the computational methods used to obtain global minima for clusters and effectively analyze bonds, outline experimental approaches to produce clusters, discuss specific applications, and explore cluster reactivity and usage across a number of fields.Drawing on the knowledge of its expert editors and contributors, this book provides a detailed guide to ascertaining the stability, bonding and properties of atomic clusters. Atomic clusters, which exhibit unusual properties, offer huge potential as building blocks for new materials and novel applications, but understanding their properties, stability and bonding is essential in order to accurately understand, characterize and manipulate them for further use. Searching for the most stable geometry of a given cluster is difficult and becomes even more so for clusters of medium and large sizes, where the number of possible isomers sharply increase, hence this book provides a unique and comprehensive approach to the topic and available techniques and applications. Introduces readers to the vast structural and bonding diversity that clusters show and reflects on their potential for novel application and material development Highlights the latest computational methods and theoretical tools available for identification of the most stable isomers and accurate analysis of bonding in the clusters Focuses on clusters which violate the rules established in traditional chemistry and exhibit unusual structure, bonding and reactivity