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This comprehensive textbook, now in its second edition, is mainly written as per the latest syllabi of physical chemistry of all the leading universities of India as well as the new syllabus recommended by the UGC. This thoroughly revised and updated edition covers the principal areas of physical chemistry, such as thermodynamics, quantum chemistry, molecular spectroscopy, chemical kinetics, electrochemistry and nanotechnology. In a methodical and accessible style, the book discusses classical, irreversible and statistical thermodynamics and statistical mechanics, and describes macroscopic chemical systems, steady states and thermodynamics at a molecular level. It elaborates the underlying principles of quantum mechanics, molecular spectroscopy, X-ray crystallography and solid state chemistry along with their applications. The book explains various instrumentation techniques such as potentiometry, polarography, voltammetry, conductometry and coulometry. It also describes kinetics, rate laws and chemical processes at the electrodes. In addition, the text deals with chemistry of corrosion and nanomaterials. This text is primarily designed for the undergraduate and postgraduate students of chemistry (B.Sc. and M.Sc.) for their course in physical chemistry. Key Features • Gives a thorough treatment to ensure a solid grasp of the material. • Presents a large number of figures and diagrams that help amplify key concepts. • Contains several worked-out examples for better understanding of the subject matter. • Provides numerous chapter-end exercises to foster conceptual understanding.
We live in a molecular world, almost closed shell in nature, and for this reason Chemistry has been a science dealing with closed shell mol ecules. However, the high degree of experimental sophistication reached in the past decade has made more apparent the role of open shell structures in chemical research. A parallel phenomenon can be observed in the development of SCF theory, where closed shell molecular calculations at any level of complexity compose the main body of references which can be obtained in Quantum Chemistry today. Besides the linkage between experimental and theoretical behaviour, there are, obviously, other reasons which can be attached to a lack of molecular open shell calculations. Among others, there was no connec tionbetween closed or open shell theoretical treatments. In this manner, many computational features used by closed shell connoisseurs have not been extended to other computational areas. Since the work of Roothaan in 1960, the open shell molecular landscape has been, the oretically, a very closed one. Further development of SCF theory, which has led to an outburst of multiconfigurational procedures, has paid no, or very faint, attention to the interconnection between these SCF theory advanced features, the open shell framework and closed shell common practice. A good theoretical goal, generally speaking, and in particular inside SCF theory, may consist of a procedure which can be used to solve a given chemical problem, within the physical and approx imate limits of the theory.
Theories of Chemistry reviews the theories that underpin chemistry, but yet are not traditionally recognized as such, being normally considered as part of physics. Based on the argument that the needs of chemistry are distinctive, a mathematical structure of topics such as quantum mechanics, relativity theory, thermodynamics and statistical mechanics, suiting the needs of chemistry, is outlined. The subject matter is arranged in a sequence that reveals the foundations of chemistry. Starting from the mathematical basis, the sequence runs through the general concepts (mechanics and wave formalism) and the elementary building blocks, to molecules and macrosystems.

The book is the product of the author's reading of original literature rather than of standard texts. It differs from what is conventionally emphasized because of the different approach that it argues for the recognition of chemistry as an emergent discipline, ultimately based on the properties and structure of space and time. Hence the emphasis on otherwise unexpected topics such as quaternions, lie groups, polarized light, compressed atoms, rydberg atoms, solitons, molecular hydrogen, and phase transitions, amongst others. The topic is the understanding of chemistry from first principles.

The book is self-contained and can be used without reference to other sources.

- All chemisty theories are covered in this one volume.
- The book is self-contained and can be used without reference to other sources.
- Many topics, routinely referred to in advanced chemistry texts, without making them accessible to the non-specialist, are brought together.
Science advances by leaps and bounds rather than linearly in time. I t is not uncommon for a new concept or approach to generate a lot of initial interest, only to enter a quiet period of years or decades and then suddenly reemerge as the focus of new exciting investigations. This is certainly the case of the reduced density matrices (a k a N-matrices or RDMs), whose promise of a great simplification of quantum-chemical approaches faded away when the prospects of formulating the auxil iary yet essential N-representability conditions turned quite bleak. How ever, even during the period that followed this initial disappointment, the 2-matrices and their one-particle counterparts have been ubiquitous in the formalisms of modern electronic structure theory, entering the correlated-level expressions for the first-order response properties, giv ing rise to natural spinorbitals employed in the configuration interaction method and in rigorous analysis of electronic wavefunctions, and al lowing direct calculations of ionization potentials through the extended Koopmans'theorem. The recent research of Nakatsuji, Valdemoro, and Mazziotti her alds a renaissance of the concept of RDlvls that promotes them from the role of interpretive tools and auxiliary quantities to that of central variables of new electron correlation formalisms. Thanks to the economy of information offered by RDMs, these formalisms surpass the conven tional approaches in conciseness and elegance of formulation. As such, they hold the promise of opening an entirely new chapter of quantum chemistry.
Recent advances in the study of structural and dynamic properties of solutions have provided a molecular picture of solute-solvent interactions. Although the study of thermodynamic as well as electronic properties of solutions have played a role in the development of research on the rate and mechanism of chemical reactions, such macroscopic and microscopic properties are insufficient for a deeper understanding of fast chemical and biological reactions. In order to fill the gap between the two extremes, it is necessary to know how molecules are arranged in solution and how they change their positions in both the short and long range. This book has been designed to meet these criteria.


It is possible to develop a sound microscopic picture for reaction dynamics in solution without molecular-level knowledge of how reacting ionic or neutral species are solvated and how rapidly the molecular environment is changing with time. A variety of actual examples is given as to how and when modern molecular approaches can be used to solve specific solution problems. The following tools are discussed: x-ray and neutron diffraction, EXAFS, and XANES, molecular dynamics and Monte Carlo computer simulations, Raman, infrared, NMR, fluorescence, and photoelectron emission spectroscopic methods, conductance and viscosity measurements, high pressure techniques, and statistical mechanics methods. Static and dynamic properties of ionic solvation, molecular solvation, ion-pair formation, ligand exchange reactions, and typical organic solvents are useful for bridging the gap between classical thermodynamic studies and modern single-molecule studies in the gas phase.


The book will be of interest to solution, physical, inorganic, analytical and structural chemists as well as to chemical kineticists.

Advanced Topics in Theoretical Chemical Physics is a collection of 20 selected papers from the scientific presentations of the Fourth Congress of the International Society for Theoretical Chemical Physics (ISTCP) held at Marly-le-Roi, France, in July 2002.

Advanced Topics in Theoretical Chemical Physics encompasses a broad spectrum in which scientists place special emphasis on theoretical methods in chemistry and physics. The chapters in the book are divided into five sections:

I: Advances Chemical Thermodynamics

II: Electronic Structure of Molecular Systems

III: Molecular Interaction and Dynamics

IV: Condensed Matter

V: Playing with Numbers

This book is an invaluable resource for all academics and researchers interested in theoretical, quantum or statistical, chemical physics or physical chemistry. It presents a selection of some of the most advanced methods, results and insights in this exciting area.

Advanced Topics in Theoretical Chemical Physics encompasses a broad spectrum in which scientists place special emphasis on theoretical methods in chemistry and physics. The chapters in the book are divided into five sections:

I: Advances Chemical Thermodynamics

II: Electronic Structure of Molecular Systems

III: Molecular Interaction and Dynamics

IV: Condensed Matter

V: Playing with Numbers

This book is an invaluable resource for all academics and researchers interested in theoretical, quantum or statistical, chemical physics or physical chemistry. It presents a selection of some of the most advanced methods, results and insights in this exciting area.

During the last 30 years our knowledge and understanding of molecular processes has followed the development of increasingly sophisticated tech niques for studying fast reactions. Although the results are reported in papers and reviews, it is sometimes difficult for those not themselves active in these fields to find their way through the mass of published material. We hope that each book in this series will present a clear account of the present state of knowledge in a particular field of physical chemistry to research workers in related fields, to research students, and for the preparation of undergraduate and post-graduate lectures. Each chapter describes the theoretical develop ment of one area of study and the appropriate experimental techniques; the results presented are chosen to illustrate the theory rather than to attempt a comprehensive review. The first volume published in 1972 was concerned with the reactions of small molecules and free radicals in the gas phase. The development of flash photolysis in the 1950s paved the way by making it possible to generate free radicals in sufficient concentration for a spectroscopic" snapshot" to reveal their molecular structure. Their role in kinetic systems could then be followed directly, rather than be inferred from mechanism. The shock tube enabled gas mixtures to be heated to any desired temperature in a time which was shorter than subsequent chemical reactions. Discharge-flow methods enabled the reactions of atoms and free radicals to be studied directly.
This volume analyzes and summarizes recent developments in several key interfacial electrochemical systems in the areas of fuel cell electrocatatalysis, electrosynthesis and electrodeposition. The six Chapters are written by internationally recognized experts in these areas and address both fundamental and practical aspects of several existing or emerging key electrochemical technologies. The Chapter by R. Adzic, N. Marinkovic and M. Vukmirovic provides a lucid and authoritative treatment of the electrochemistry and electrocatalysis of Ruthenium, a key element for the devel- ment of efficient electrodes for polymer electrolyte (PEM) fuel cells. Starting from fundamental surface science studies and interfacial considerations, this up-to-date review by some of the pioneers in this field, provides a deep insight in the complex catalytic-electrocatalytic phenomena occurring at the interfaces of PEM fuel cell electrodes and a comprehensive treatment of recent developments in this extremely important field. Several recent breakthroughs in the design of solid oxide fuel cell (SOFC) anodes and cathodes are described in the Chapter of H. Uchida and M. Watanabe. The authors, who have pioneered several of these developments, provide a lucid presentation d- cribing how careful fundamental investigations of interfacial electrocatalytic anode and cathode phenomena lead to novel electrode compositions and microstructures and to significant practical advances of SOFC anode and cathode stability and enhanced electrocatalysis.
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