Relativistic And Electron Correlation Effects In Molecules And Solids
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Relativistic And Electron Correlation Effects In Molecules And Solids
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Author : G.L. Malli
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-21
Relativistic And Electron Correlation Effects In Molecules And Solids written by G.L. Malli 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 2013-11-21 with Science categories.
The NATO Advanced Study Institute (ASI) on "R@lativistic and Electron Correlation Effects in Molecules and Solids", co-sponsored by Simon Fraser University (SFU) and the Natural Sciences and Engineering Research Council of Canada (NSERC) was held Aug 10- 21, 1992 at the University of British Columbia (UBC), Vancouver, Canada. A total of 90 lecturers and students with backgrounds in Chemistry, Physics, Mathematics and various interdisciplinary subjects attended the ASI. In my proposal submitted to NATO for financial support for this ASI, I pointed out that a NATO ASI on the effects of relativity in many-electron systems was held ten years ago, [See G.L. Malli, (ed) Relativistic Effects in Atoms, Molecules and Solids, Plenum Press, Vol B87, New York, 1983]. Moreover, at a NATO Advanced Research Workshop (ARW) on advanced methods for molecular electronic structure "an assessment of state-of the-art of Electron Correlation ... " was carried out [see C.E. Dykstra, (ed), Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, D. Reidel Publishin~ Company, Vol C133, Dordrecht, The Netherlands 1984]. However, during the last five years, it has become clear that the relativistic and electron correlation effects must be included in the theoretical treatment of many-electron molecules and solids of heavy elements (with Z > 70). Molecules and clusters containing heavy elements are of crucial importance in a number of areas of Chemistry and Physics such as nuclear fuels, catalysis, surface science, etc.
Relativistic And Electron Correlation Effects In Molecules And Solids
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Author : Gulzari Malli
language : en
Publisher:
Release Date : 2014-09-01
Relativistic And Electron Correlation Effects In Molecules And Solids written by Gulzari Malli and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-09-01 with categories.
Electron Correlations In Molecules And Solids
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Author : Peter Fulde
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Electron Correlations In Molecules And Solids written by Peter Fulde 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 2012-12-06 with Science categories.
Electron Correlations in Molecules and Solids bridges the gap between quantum chemistry and solid-state theory. In the first half of the text new concepts are developed for treating many-body and correlation effects, combining standard quantum chemical methods with projection techniques, Greens-function methods and Monte-Carlo techniques. The second half deals with applications of the theory to molecules, semiconductors, transition metals, heavy-fermion systems, and the new high-Tc superconducting materials.
The Chemistry Of Superheavy Elements
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Author : Matthias Schädel
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-30
The Chemistry Of Superheavy Elements written by Matthias Schädel 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 2013-11-30 with Science categories.
The second edition of "The Chemistry of the Superheavy Elements" provides a complete coverage of the chemistry of a series of elements beginning with atomic number 104 – the transactinides or superheavy elements – including their nuclear properties and production in nuclear reactions at heavy-ion accelerators. The contributors to this work include many renowned scientists who, during the last decades, have made vast contributions towards understanding the physics and chemistry of these elusive elements, both experimentally and theoretically. The main emphasis here is on demonstrating the fascinating studies involved in probing the architecture of the Periodic Table at its uppermost end, where relativistic effects drastically influence chemical properties. All known chemical properties of these elements are described together with the experimental techniques applied to study these short-lived man-made elements one atom-at-a-time. The status of theoretical chemistry and of empirical models is presented as well as aspects of nuclear physics. In addition, one chapter outlines the meanderings in this field from a historical perspective and the search for superheavy elements in Nature.
Perspectives In Electronic Structure Theory
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Author : Roman F. Nalewajski
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-03-23
Perspectives In Electronic Structure Theory written by Roman F. Nalewajski 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 2012-03-23 with Science categories.
The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.
Isaiah Shavitt
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Author : Ron Shepard
language : en
Publisher: Springer
Release Date : 2015-10-15
Isaiah Shavitt written by Ron Shepard and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-10-15 with Science categories.
In this Festschrift dedicated to the late Isaiah Shavitt (1925-2012) , selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.
New Trends In Quantum Systems In Chemistry And Physics
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Author : J. Maruani
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
New Trends In Quantum Systems In Chemistry And Physics written by J. Maruani 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 2006-04-11 with Science categories.
These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999, A total ofone hundred and fifteen scientists attended the workshop, 99 from Europe and 16 from the rest ofthe world. They discussed the state of the art, new trends, and future evolution of the methods and applications. The workshop was held in the old town of Marly-le-Roi, which lies to the West of Paris between the historic centres of Saint-Germain-en-Laye and Versailles. Participants were housed at the National Youth Institute, where over sixty lectures were given by l- ding members ofthe scientific community; in addition, over sixty posters were presented in two very animated sessions. We are grateful to the oral speakers and to the poster p- senters for making the workshop such an stimulating experience. The social programme was also memorable - and notjust for the closing banquet, which was held at the French Senate House. We are sure that participants will long remember their visit to the 'Musée des Antiquités Nationales': created by Napoleon III at the birthplace ofLouis XIV, this museum boasts one ofthe world finest collections ofarcheological artifacts. The Marly-le-Roi workshop followed the format established at the three previous meetings, organized by Prof.
Quantum Chemistry Of Solids
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Author : Robert A. Evarestov
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-01-19
Quantum Chemistry Of Solids written by Robert A. Evarestov 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 2013-01-19 with Science categories.
Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid –state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. In the second edition two new chapters are added in the application part II of the book. Chapter 12 deals with the recent LCAO calculations and illustrates the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes. New material is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of electronic, vibrational and magnetic properties of tungstates MeWO4 (Me: Fe,Co,Ni,Cu,Zn,Cd).
Energy Research Abstracts
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Author :
language : en
Publisher:
Release Date : 1994
Energy Research Abstracts written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with Power resources categories.
Advances In Quantum Chemistry
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Author :
language : en
Publisher: Academic Press
Release Date : 1997-03-20
Advances In Quantum Chemistry written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-03-20 with Science categories.
Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics,chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area. "Volume 28 collects papers written in honor of Geerd H.F. Diercksen. Diercksen is a pioneer in the field of quantum mechanics whose research includes studies of the structure and stability of hydrogen-bonded and Van der Waals dimers and small clusters, thevibrational and rotational spectra of diatomic and triatomic molecules, on static electric properties in solutions and of molecules absorbed on surfaces. His results are essential in molecular and atomic physics, in astrophysics, and in biochemistry.