Computational Methods In Lanthanide And Actinide Chemistry
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Computational Methods In Lanthanide And Actinide Chemistry
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Author : Michael Dolg
language : en
Publisher: John Wiley & Sons
Release Date : 2015-02-17
Computational Methods In Lanthanide And Actinide Chemistry written by Michael Dolg and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-02-17 with Science categories.
The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the highest challenges to theory. Computational Methods in Lanthanide and Actinide Chemistry summarizes state-of-the-art electronic structure methods applicable for quantum chemical calculations of lanthanide and actinide systems and presents a broad overview of their most recent applications to atoms, molecules and solids. The book contains sixteen chapters, written by leading experts in method development as well as in theoretical investigations of f-element systems. Topics covered include: Relativistic configuration interaction calculations for lanthanide and actinide anions Study of actinides by relativistic coupled cluster methods Relativistic all-electron approaches to the study of f- element chemistry Relativistic pseudopotentials and their applications Gaussian basis sets for lanthanide and actinide elements Applied computational actinide chemistry This book will serve as a comprehensive reference work for quantum chemists and computational chemists, both those already working in, and those planning to enter the field of quantum chemistry for f-elements. Experimentalists will also find important information concerning the capabilities of modern quantum chemical methods to assist in the interpretation or even to predict the outcome of their experiments.
Computational Methods In Lanthanide And Actinide Chemistry
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Author : Michael Dolg
language : en
Publisher:
Release Date : 2015
Computational Methods In Lanthanide And Actinide Chemistry written by Michael Dolg and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with SCIENCE categories.
Computational Methods In Lanthanide And Actinide Chemistry
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Author : Michael Dolg
language : en
Publisher: John Wiley & Sons
Release Date : 2015-02-17
Computational Methods In Lanthanide And Actinide Chemistry written by Michael Dolg and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-02-17 with Science categories.
The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the highest challenges to theory. Computational Methods in Lanthanide and Actinide Chemistry summarizes state-of-the-art electronic structure methods applicable for quantum chemical calculations of lanthanide and actinide systems and presents a broad overview of their most recent applications to atoms, molecules and solids. The book contains sixteen chapters, written by leading experts in method development as well as in theoretical investigations of f-element systems. Topics covered include: Relativistic configuration interaction calculations for lanthanide and actinide anions Study of actinides by relativistic coupled cluster methods Relativistic all-electron approaches to the study of f- element chemistry Relativistic pseudopotentials and their applications Gaussian basis sets for lanthanide and actinide elements Applied computational actinide chemistry This book will serve as a comprehensive reference work for quantum chemists and computational chemists, both those already working in, and those planning to enter the field of quantum chemistry for f-elements. Experimentalists will also find important information concerning the capabilities of modern quantum chemical methods to assist in the interpretation or even to predict the outcome of their experiments.
Experimental And Theoretical Approaches To Actinide Chemistry
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Author : John K. Gibson
language : en
Publisher: John Wiley & Sons
Release Date : 2018-01-08
Experimental And Theoretical Approaches To Actinide Chemistry written by John K. Gibson and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-01-08 with Science categories.
A review of contemporary actinide research that focuses on new advances in experiment and theory, and the interplay between these two realms Experimental and Theoretical Approaches to Actinide Chemistry offers a comprehensive review of the key aspects of actinide research. Written by noted experts in the field, the text includes information on new advances in experiment and theory and reveals the interplay between these two realms. The authors offer a multidisciplinary and multimodal approach to the nature of actinide chemistry, and explore the interplay between multiple experiments and theory, as well as between basic and applied actinide chemistry. The text covers the basic science used in contemporary studies of the actinide systems, from basic synthesis to state-of-the-art spectroscopic and computational techniques. The authors provide contemporary overviews of each topic area presented and describe the current and anticipated experimental approaches for the field, as well as the current and future computational chemistry and materials techniques. In addition, the authors explore the combination of experiment and theory. This important resource: Provides an essential resource the reviews the key aspects of contemporary actinide research Includes information on new advances in experiment and theory, and the interplay between the two Covers the basic science used in contemporary studies of the actinide systems, from basic synthesis to state-of-the-art spectroscopic and computational techniques Focuses on the interplay between multiple experiments and theory, as well as between basic and applied actinide chemistry Written for academics, students, professionals and researchers, this vital text contains a thorough review of the key aspects of actinide research and explores the most recent advances in experiment and theory.
Computational Methods In Chemistry
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Author : Joachim Bargon
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-09
Computational Methods In Chemistry written by Joachim Bargon and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-09 with Science categories.
The papers collected in this volume were presented at an international symposium on Computational Methods in Chemistry. This symposium was sponsored by IBM Germany and was held September 17-19, 1979, in Bad Neuenahr, West Germany. According to Graham Richards [Nature 278, 507 (1979)] the "Third Age of Quantum Chemistry" has started-;-where the results of quantum chemical calculations have become so accurate and reliable that they can guide the experimentalists in their search for the unknown. The particular example highlighted by Richards was the suc cessful prediction and subsequent identification of the relative energies, transition probabilities and geometries of the lowest triplet states of acetylene. The theoretical predictions were based chiefly upon the work of three groups: Kammer [Chern. Phys. Lett. ~, 529 (1970)] had made qualitatively correct predictions; Demoulin [Chern. Phys. 11, 329 (1975)] had calculated the potential energy curves for the two lowest triplet states (3 and 3 ) of B A acetylene; and Wetmore and Schaefer III [J. Chern. Phys. ~~ 1648 (1978)] had determined the geometries of the cis (3B and ~A ) and the trans (3B and 3A ) isomers of these two sta~es. Inua 2 2 guided search, Wendt, Hunziker and Hippler [J. Chern. PHys. 70, 4044 (1979)] succeeded in finding the predicted near infrared absorption of the cis triplet acetylene (no corresponding absorp tion for the trans form was found, which is in agreement with theory), and the resolved structure of the spectrum confirmed the predicted geometries conclusively.
Handbook On The Physics And Chemistry Of Rare Earths
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Author :
language : en
Publisher: Elsevier
Release Date : 2016-10-31
Handbook On The Physics And Chemistry Of Rare Earths written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-10-31 with Science categories.
Handbook on the Physics and Chemistry of Rare Earths: Including Actinides is a continuous series of books covering all aspects of rare earth science, including chemistry, life sciences, materials science, and physics. The book's main emphasis is on rare earth elements [Sc, Y, and the lanthanides (La through Lu], but whenever relevant, information is also included on the closely related actinide elements. Individual chapters are comprehensive, broad, up-to-date, critical reviews written by highly experienced, invited experts. The series, which was started in 1978 by Professor Karl A. Gschneidner Jr., combines, and integrates, both the fundamentals and applications of these elements with two published volumes each year. Presents up-to-date overviews and new developments in the field of rare earths, covering both their physics and chemistry Contains Individual chapters that are comprehensive and broad, with critical reviews Provides contributions from highly experienced, invited experts
Experimental And Theoretical Approaches To Actinide Chemistry
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Author : John K. Gibson
language : en
Publisher: John Wiley & Sons
Release Date : 2018-03-19
Experimental And Theoretical Approaches To Actinide Chemistry written by John K. Gibson and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-03-19 with Science categories.
A review of contemporary actinide research that focuses on new advances in experiment and theory, and the interplay between these two realms Experimental and Theoretical Approaches to Actinide Chemistry offers a comprehensive review of the key aspects of actinide research. Written by noted experts in the field, the text includes information on new advances in experiment and theory and reveals the interplay between these two realms. The authors offer a multidisciplinary and multimodal approach to the nature of actinide chemistry, and explore the interplay between multiple experiments and theory, as well as between basic and applied actinide chemistry. The text covers the basic science used in contemporary studies of the actinide systems, from basic synthesis to state-of-the-art spectroscopic and computational techniques. The authors provide contemporary overviews of each topic area presented and describe the current and anticipated experimental approaches for the field, as well as the current and future computational chemistry and materials techniques. In addition, the authors explore the combination of experiment and theory. This important resource: Provides an essential resource the reviews the key aspects of contemporary actinide research Includes information on new advances in experiment and theory, and the interplay between the two Covers the basic science used in contemporary studies of the actinide systems, from basic synthesis to state-of-the-art spectroscopic and computational techniques Focuses on the interplay between multiple experiments and theory, as well as between basic and applied actinide chemistry Written for academics, students, professionals and researchers, this vital text contains a thorough review of the key aspects of actinide research and explores the most recent advances in experiment and theory.
Computational Organometallic Chemistry
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Author : Thomas R. Cundari
language : en
Publisher: CRC Press
Release Date : 2001-03-16
Computational Organometallic Chemistry written by Thomas R. Cundari and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-03-16 with Science categories.
This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.
The Heaviest Metals
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Author : William J. Evans
language : en
Publisher: John Wiley & Sons
Release Date : 2019-01-08
The Heaviest Metals written by William J. Evans and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-01-08 with Science categories.
An authoritative survey of the science and advanced technological uses of the actinide and transactinide metals The Heaviest Metals offers an essential resource that covers the fundamentals of the chemical and physical properties of the heaviest metals as well as the most recent advances in their science and technology. The authors – noted experts in the field – offer an authoritative review of the actinide and transactinide elements, i.e., the elements from actinium to lawrencium as well as rutherfordium through organesson, the current end of the periodic table, element 118. The text explores the history of the metals, their occurrence and issues of production, and covers a broad range of chemical subjects including environmental concerns and remediation approaches. The authors also offer information on the most recent and emerging applications of the metals, such as in superconducting materials, catalysis, and research into medical diagnostics. This important resource: Provides an overview of the science and advanced technological uses of the actinide and transactinide metals Describes the basic chemical and physical properties of the heaviest metals, and discusses the challenges and opportunities for their technological applications Contains accessible information on the fundamental features of the heaviest metals, special requirements for their experimental study, and the critical role of computational characterization of their compounds Highlights the most current and emerging applications in areas such as superconducting materials, catalysis, nuclear forensics, and medicine Presents vital contemporary issues of the heaviest metals Written for graduate students and researchers working with the actinide and transactinide elements, industrial and academic inorganic and nuclear chemists, and engineers, The Heaviest Metals is a comprehensive volume that explores the fundamental chemistry and properties of the heaviest metals, and the challenges and opportunities associated with their present and emerging technological uses.
Computational Methods For The Determination Of Formation Constants
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Author : David J. Leggett
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-11
Computational Methods For The Determination Of Formation Constants written by David J. Leggett and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-11 with Science categories.
This volume is concerned with methods that are available for the calculation of for mation constants, in particular computational procedures. Although graphical meth ods have considerable value in the exploration of primary (raw) data they have been overtaken by computational methods, which, for the most part, take primary data and return the refined formation constants. Graphical methods are now considered com plementary to these general computational procedures. This volume brings together programs that span the lifetime of computer-assisted determination of formation constants. On one hand the reader will find listings of programs that are derived from LETAGROP (b.l961) and the GAUSS-G/SCOGS (b. 1962) families. On the other hand programs are presented that are the newest mem bers of the SCOGS lineage and from the on-going MINIQUAD series. One program is presented that describes a computational approach to the classical Hedstrom Osterberg methods; another that takes care of electrode calibration in a simple yet rigorous manner. Potentiometry and spectrophotometry are the most popular experimental tech niques for equilibrium studies, and the programs in this volume reflect this. Four programs handle potentiometric data, two will process spectrophotometric data, and one makes use of both types of data separately or in combination.