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Relativistic Methods for Chemists, written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element’s chemistry. The theoretical part of the book focuses on the relativistic methods for molecular calculations discussing problems such as relativistic two-component theory, density functional theory, pseudopotentials and correlations. These chapters are mostly addressed to experimentalists with only general background in theory and to computational chemists without training in relativistic methods. The experimentally oriented chapters describe the use of relativistic methods in different applications focusing on the design of new materials based on heavy element compounds, the role of the spin-orbit coupling in photochemistry and photobiology, and its relations to relativistic description of matter and radiation. This part of the book includes subjects of interest to theoreticians and experimentalists working in different areas of chemistry. Relativistic Methods for Chemists is written at an intermediate level in order to appeal to a broader audience than just experts working in the field of relativistic theory. The book is aimed at individuals not highly versed in these methods who want to acquire the rudiments of relativistic computing and the associated problems of importance for the heavy element chemistry. Relativistic Methods for Chemists is written for graduate students, academics, and researchers in theoretical chemistry as well as experimentalists in materials chemistry, inorganic chemistry, and physical chemistry.

Atomic theory. --- Molecular theory. --- Relativistic quantum theory. --- Atomic theory --- Molecular theory --- Relativistic quantum theory --- Physical & Theoretical Chemistry --- Chemistry --- Physical Sciences & Mathematics --- Quantum chemistry. --- Relativistic quantum mechanics --- Chemistry, Quantum --- Chemistry. --- Inorganic chemistry. --- Physical chemistry. --- Chemistry, Physical and theoretical. --- Materials science. --- Theoretical and Computational Chemistry. --- Physical Chemistry. --- Materials Science, general. --- Inorganic Chemistry. --- Quantum theory --- Special relativity (Physics) --- Chemistry, Physical and theoretical --- Excited state chemistry

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Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the Schrödinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20-25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular

Molecular theory. --- Chemistry, Physical and theoretical --- Matter --- Constitution

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Relativistic Methods for Chemists, written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element's chemistry. The theoretical part of the book focuses on the relativistic methods for molecular calculations discussing problems such as relativistic two-component theory, density functional theory, pseudopotentials and correlations. These chapters are mostly addressed to experimentalists with only general background in theory and to computational chemists without training in relativistic methods. The experimentally oriented chapters describe the use of relativistic methods in different applications focusing on the design of new materials based on heavy element compounds, the role of the spin-orbit coupling in photochemistry and photobiology, and its relations to relativistic description of matter and radiation. This part of the book includes subjects of interest to theoreticians and experimentalists working in different areas of chemistry. Relativistic Methods for Chemists is written at an intermediate level in order to appeal to a broader audience than just experts working in the field of relativistic theory. The book is aimed at individuals not highly versed in these methods who want to acquire the rudiments of relativistic computing and the associated problems of importance for the heavy element chemistry. Relativistic Methods for Chemists is written for graduate students, academics, and researchers in theoretical chemistry as well as experimentalists in materials chemistry, inorganic chemistry, and physical chemistry.

Physicochemistry --- Inorganic chemistry --- Chemistry --- Materials sciences --- Computer. Automation --- materiaalkennis --- chemie --- informatica --- anorganische chemie --- fysicochemie