An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.

It is undoubtedly true that much of the progress in the quant~m theory of matter is due to the remarkable success of the independent particle model (IPM)--especially in describing ground states. However, the accurate experimental results of the last 10 years or so, on a variety of spectroscopic phenomena and chemical processes which involve the Excited State, and the related failure of the IPM to reproduce accurately--in many cases, even qualitatively--the observed data, have sent to theorists a clear message: There is need to create and/or apply general and useful approaches to the many-electron problem of the excited state which go beyond the IPM, treat electron correlation and relativity and explain or predict all relevant physical or chemical information with consistent accuracy. This book contains articles devoted mainly to some of the most important new developments in Quantum Chemistry concerning the theoretical foundations and the computational implementation of many-body approaches to the quantitative and detailed under standing of the electronic excited states of atoms, molecules and solids. Furthermore, it contains experimental and pheno menological articles on Photoelectron and Auger spectroscopy, Lifetime measurements and Organic Photochemistry. In combination or individually, these articles constitute a good description of some current theoretical and experimental work on the electronic structure and spectroscopy of atoms, molecules, polymers, surfaces, metal oxides and amorphous solids.

This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.

The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.

Führende Experten auf dem Gebiet der Computer-Chemie präsentieren in dem fünften Band der erfolgreichen Reihe 'Reviews in Computational Chemistry' die neuesten Entwicklungen. Um den interessierten Chemiker auf dem aktuellen Stand zu halten, ist der Reihe im Anhang eine Liste mit der Software zum Thema beigefügt

The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students

During the past decade, fluorescence techniques have come to occupy a position of central importance in biochemistry. Such areas as laser techniques, radiation less energy transfer, and nanosecond fluorometry have evolved from esoteric research specialties into standard procedures that are applied routinely to bio chemical problems. Indeed, discussion of the above three areas occupies the greater part of this book. Its level and approach are appropriate for the bio logical or physical scientist who is interested in applying fluorescence techniques, but is not necessarily an expert in this area. The coverage of the literature has, in general, been selective rather than exhaustive. It is likely that what is summarized here will prove resistant to the erosion of time and provide a basis for the future evolution of this rapidly developing area of science. Robert F. Steiner Catonsville, Maryland vii Contents Chapter 1 Some Principles Governing the Luminescence of Organic Molecules R. M Hochstrasser 1. Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 2. Spontaneous Emission . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 2. 1. General Considerations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 2. 2. Luminescence from Nearby States . . . . . . . . . . . . . . . . . . . . . . . . . 4 2. 3. Multiple State Decay . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4 3. Molecular Luminescence Characteristics . . . . . . . . . . . . . . . . . . . . . . . . . 5 3. 1. The Transition Dipole Moment . . . . . . . . . . . . . . . . . . . . . . . . . . . 6 3. 2. Determination of Transition-Moment Directions from Fluorescence . . . 8 3. 3. Polarization of Fluorescence from Crystals. . . . . . . . . . . . . . . . . . . . 9 4. Principles of Luminescence Experiments Carried Out with Lasers. . . . . . . 12 4. 1. Nonlinear Processes and Optical Pumping . . . . . . . . . . . . . . . . . . . 12 5. Coherent Interactions of Molecules and Light . . . . . . . . . . . . . . . . . . . . 16 5. 1. The Distinctions between Fluorescence and Resonance Raman Effects 17 6. Ultrafast Fluorescence Decay . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

This reference is ideal for both theorists and experimentalists working in theoretical chemistry, electronic structure and molecular dynamics

THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE.FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-Journal of the American Chemical Society

This book provides a comprehensive treatment of the principles and applications of quantum mechanics with equal emphasis on concept building and problem solving. The book follows an integrated approach to expose the students to applications of quantum mechanics in both physics and chemistry streams. A chapter is devoted to biological applications as well, to evince the interest of the students pursuing courses in Biotechnology and Bioinformatics. Such unique organization of the book makes it suitable for both Quantum Mechanics and Quantum Chemistry courses, where the common areas like molecular structure and spectroscopy are emphasized. The book, in its second edition, continues to serve as an ideal textbook for the first-year postgraduate students of both physics and chemistry as well as for senior undergraduate students pursuing honours courses in these disciplines. It has been thoroughly revised and enlarged with the introduction of a new chapter on “Quantum Statistics and Planck's Law of Black-Body Radiation”, some important sections in various chapters and more worked-out examples. The book helps students learn difficult concepts of quantum mechanics with simpler mathematics and intuitive language, but without sacrificing rigour. It has informal classroom type approach suitable for self-learning. Key Features • Gives about 200 worked-out examples and chapter-end problems with hints and answers related to different areas of modern science including biology. • Highlights important technological developments based on Quantum Mechanics, such as electron microscope, scanning tunnelling microscope, lasers, Raman spectroscopy and Nuclear Magnetic Resonance (NMR). • Provides adequate number of illustrations. • Includes detailed mathematical derivations separately in Appendices for a more rigorous approach.