spins in chemistry

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Spins In Chemistry

Author : Roy McWeeny
ISBN : 9780486434865
Genre : Science
File Size : 26. 62 MB
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Originally delivered as a series of lectures, this volume systematically traces the evolution of the "spin" concept from its role in quantum mechanics to its assimilation into the field of chemistry. Author Roy McWeeny presents an in-depth illustration of the deductive methods of quantum theory and their application to spins in chemistry, following the path from the earliest concepts to the sophisticated physical methods employed in the investigation of molecular structure and properties. Starting with the origin and development of the spin concept, the text advances to an examination of spin and valence; reviews a simple example of the origin of spin Hamiltonians; and explores spin density, spin populations, and spin correlation. Additional topics include nuclear hyperfine effects and electron spin-spin coupling, the g tensor, and chemical shifts and nuclear spin-spin coupling.

Introduction To Dynamic Spin Chemistry

Author : Hisaharu Hayashi
ISBN : 9812384235
Genre : Science
File Size : 49. 91 MB
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Readership: Graduate students, researchers and industrialists in chemistry, physics and biology.

Reduced Density Matrices In Quantum Chemistry

Author : Ernest Davidson
ISBN : 9780323161022
Genre : Science
File Size : 41. 14 MB
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Reduced Density Matrices in Quantum Chemistry is from a special topics course of the author to graduate students at the Ohio State University. The focus of the book is on the structure of the density matrix as reference to the electronic structure of atoms and molecules. Chapters 1 and 2 discuss and differentiate in detail the ensemble density matrix and reduced density matrices. Ensemble density matrix is discussed in the context of different states, while the energy expressions of reduced density matrices are highlighted together with some examples. Chapter 3 accordingly follows through with a description of the properties of reduced density matrices. The succeeding chapters focus on the first-order and second-order reduced density matrices in terms of their analytic and physical properties. The final chapter discusses and interprets the two-body density matrix. The book is intended for graduate students and researchers in the study of quantum chemistry.

Simulation Studies Of Recombination Kinetics And Spin Dynamics In Radiation Chemistry

Author : Amit Agarwal
ISBN : 9783319062723
Genre : Science
File Size : 36. 45 MB
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Amit Agarwal’s thesis reports a substantial contribution to the microscopic simulation of radiation chemical reactions. In his research Agarwal extends existing models to further understand scavenging, spin and relaxation effects. This research has advanced the development of both the Monte Carlo Random Flights and the Independent Reaction Times (IRT) simulation tools. Particular highlights are the extension of these tools to include both the spin-exchange interaction and spin relaxation, both of which are influential in radiolytic systems where many reactions are spin-controlled. In addition, the study has led to the discovery of a novel correlation of the scavenging rate with the recombination time in low permittivity solvents. This finding goes against existing assumptions underlying the theory of diffusion kinetics while still being accommodated in the IRT method which demonstrates the power of this unconventional approach. The work in this thesis can be applied to a wide number of fields including the nuclear industry, medicine, food treatment, polymer curing, the preparation of nano-colloids, power generation and waste disposal.

Spin States In Biochemistry And Inorganic Chemistry

Author : Marcel Swart
ISBN : 9781118898307
Genre : Science
File Size : 68. 12 MB
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It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossover compounds. As the fields of inorganic chemistry and catalysis move towards the use of cheap, non-toxic first row transition metals, it is essential to understand the important role of spin states in influencing molecular structure, bonding and reactivity. Spin States in Biochemistry and Inorganic Chemistry provides a complete picture on the importance of spin states for reactivity in biochemistry and inorganic chemistry, presenting both theoretical and experimental perspectives. The successes and pitfalls of theoretical methods such as DFT, ligand-field theory and coupled cluster theory are discussed, and these methods are applied in studies throughout the book. Important spectroscopic techniques to determine spin states in transition metal complexes and proteins are explained, and the use of NMR for the analysis of spin densities is described. Topics covered include: DFT and ab initio wavefunction approaches to spin states Experimental techniques for determining spin states Molecular discovery in spin crossover Multiple spin state scenarios in organometallic reactivity and gas phase reactions Transition-metal complexes involving redox non-innocent ligands Polynuclear iron sulfur clusters Molecular magnetism NMR analysis of spin densities This book is a valuable reference for researchers working in bioinorganic and inorganic chemistry, computational chemistry, organometallic chemistry, catalysis, spin-crossover materials, materials science, biophysics and pharmaceutical chemistry.

Discovering Chemistry With Natural Bond Orbitals

Author : Frank Weinhold
ISBN : 9781118229194
Genre : Science
File Size : 61. 73 MB
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This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties. It presents NBO mathematical algorithms embedded in a well-tested and widely used computer program (currently, NBO 5.9). While encouraging a "look under the hood" (Appendix A), this book mainly enables students to gain proficiency in using the NBO program to re-express complex wavefunctions in terms of intuitive chemical concepts and orbital imagery.

Introduction To Bioorganic Chemistry And Chemical Biology

Author : David Van Vranken
ISBN : 9781135054823
Genre : Medical
File Size : 46. 90 MB
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Introduction to Bioorganic Chemistry and Chemical Biology is the first textbook to blend modern tools of organic chemistry with concepts of biology, physiology, and medicine. With a focus on human cell biology and a problems-driven approach, the text explains the combinatorial architecture of biooligomers (genes, DNA, RNA, proteins, glycans, lipids, and terpenes) as the molecular engine for life. Accentuated by rich illustrations and mechanistic arrow pushing, organic chemistry is used to illuminate the central dogma of molecular biology. Introduction to Bioorganic Chemistry and Chemical Biology is appropriate for advanced undergraduate and graduate students in chemistry and molecular biology, as well as those going into medicine and pharmaceutical science.

High Resolution Nmr Techniques In Organic Chemistry

Author : Timothy D. W. Claridge
ISBN : 9780080546285
Genre : Mathematics
File Size : 36. 89 MB
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"Nuclear Magnetic Resonance (NMR) Spectroscopy remains the foremost analytical technique for the structure elucidation of organic molecules and an indispensable tool for the synthetic, medicinal and natural product chemist. New techniques continue to emerge and the application of NMR methods continues to expand. High-Resolution NMR Techniques in Organic Chemistry is designed for use in academic and industrial NMR facilities, as a text for graduate-level NMR courses, and as an accessible reference for the chemist's or spectroscopist's desk." --Book Jacket.

Chemical Magic

Author : Leonard A. Ford
ISBN : 9780486136738
Genre : Science
File Size : 32. 91 MB
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Classic guide provides intriguing entertainment while elucidating sound scientific principles, with more than 100 unusual stunts: cold fire, dust explosions, a nylon rope trick, a disappearing beaker, much more.

Crc Handbook Of Chemistry And Physics

Author : David R. Lide
ISBN : 0849305950
Genre : Science
File Size : 33. 15 MB
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