具体描述
Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From the contents: Fundamentals Relativistic Theory of a Free Electron: Dirac?s Equation Dirac Theory of a Single Electron in a Central Potential Many-Electron Theory I: Quantum Electrodynamics Many-Electron Theory II: Dirac-Hartree-Fock Theory Elimination of the Small Component Unitary Transformation Schemes Relativistic Density Functional Theory Physical Observables and Molecular Properties Interpretive Approach to Relativistic Quantum Chemistry From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists.
Relativistic Quantum Chemistry A Frontier Exploration of Matter's Deepest Laws In the realm where the fabric of spacetime subtly warps the behavior of electrons, and the very notion of "unchanging" properties begins to waver, lies the fascinating and increasingly vital field of Relativistic Quantum Chemistry. This groundbreaking work delves into the heart of matter's most fundamental interactions, revealing how the principles of Einstein's special relativity are not merely an abstract theoretical construct, but an indispensable component in understanding the chemistry of heavier elements and their compounds. For decades, traditional quantum chemistry has provided a remarkably accurate framework for describing the electronic structure and properties of most atoms and molecules. However, as chemists ventured into the territory of elements with high atomic numbers, from the noble metals like gold and platinum to the superheavy elements synthesized in laboratories, a critical limitation of these non-relativistic approaches became starkly apparent. These heavier species exhibit electrons in orbitals that move at speeds approaching a significant fraction of the speed of light. Under such conditions, relativistic effects, once considered mere corrections, transform into dominant forces that profoundly influence their chemical behavior. This book embarks on a comprehensive journey to unravel these relativistic phenomena and their tangible consequences. It meticulously builds the theoretical edifice, commencing with a thorough exposition of the fundamental relativistic wave equations that govern electron behavior in the presence of strong nuclear charges. Readers will gain a deep understanding of how concepts like mass-velocity and Darwin corrections, arising from the Dirac equation, fundamentally alter electron orbital energies and spatial distributions. The delicate interplay between spin-orbit coupling, a direct consequence of relativistic interactions, will be illuminated, demonstrating its pivotal role in explaining the observed spectral properties and chemical reactivity patterns of heavy elements. Beyond the foundational theory, Relativistic Quantum Chemistry offers a rich exploration of the practical implications across various scientific disciplines. The book delves into: The Chemistry of the Lanthanides and Actinides: Discover how relativistic effects are crucial for understanding the unique magnetic, optical, and catalytic properties of these elements, which are essential in fields ranging from nuclear energy to advanced materials. The subtle yet significant differences in their chemical behavior, often attributed to relativistic contraction of s and p orbitals and expansion of d and f orbitals, will be thoroughly analyzed. The Precious Metals: Uncover the secrets behind the inertness and distinctive lustrous appearance of gold and platinum. This work will explain how relativistic stabilization of their valence electrons underpins their remarkable resistance to corrosion and their invaluable applications in catalysis, electronics, and jewelry. The color of gold itself, a direct consequence of relativistic effects on its electronic transitions, will be explored in detail. Superheavy Elements: Journey to the cutting edge of chemical discovery, where the synthesis and characterization of superheavy elements present unprecedented challenges and opportunities. This book will illuminate how relativistic quantum chemistry is the indispensable tool for predicting their existence, stability, and potential chemical properties, pushing the boundaries of our understanding of the periodic table. Molecular Properties and Reactivity: Beyond elemental properties, the book meticulously details how relativistic effects manifest in the bonding, structure, and reactivity of molecules containing heavy atoms. This includes discussing how relativistic corrections influence bond lengths, bond strengths, molecular geometries, and the very pathways of chemical reactions. Spectroscopic signatures arising from relativistic effects will be examined, providing a deeper insight into molecular structure. Computational Methods: A significant portion of the book is dedicated to the practical implementation of relativistic quantum chemical methods. Readers will be introduced to various computational approaches, from the Dirac-Hartree-Fock method to density functional theory incorporating relativistic corrections. The strengths and limitations of different computational schemes will be discussed, guiding researchers in selecting appropriate tools for their specific investigations. Examples of successful applications of these computational techniques to solve real-world chemical problems will be presented. The Broader Scientific Context: Relativistic Quantum Chemistry also situates its subject matter within the grander landscape of physics and chemistry. It bridges the gap between fundamental relativistic quantum mechanics and the practical applications in chemistry, highlighting the interconnectedness of scientific disciplines. The philosophical implications of relativistic quantum mechanics on our understanding of matter and its interactions will be touched upon. This volume is meticulously crafted to be accessible to graduate students and researchers in theoretical and computational chemistry, chemical physics, and materials science, as well as to advanced undergraduates seeking a deeper understanding of the fundamental principles governing chemical behavior. It is a vital resource for anyone aiming to push the frontiers of their research into the fascinating and consequential realm of relativistic quantum chemistry. Through rigorous theoretical exposition, detailed case studies, and a clear exposition of computational techniques, this book provides the essential knowledge and perspective needed to navigate and contribute to this dynamic and rapidly evolving field.
