Recent Advances In Relativistic Molecular Theory
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Recent Advances In Relativistic Molecular Theory
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Author : Kimihiko Hirao
language : en
Publisher: World Scientific
Release Date : 2004
Recent Advances In Relativistic Molecular Theory written by Kimihiko Hirao and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with Science categories.
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 SchrAdinger 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 20OCo25 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 properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory."
Recent Advances In The Theory Of Chemical And Physical Systems
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Author : Jean-Pierre Julien
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-05-05
Recent Advances In The Theory Of Chemical And Physical Systems written by Jean-Pierre Julien 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 2006-05-05 with Science categories.
Advances in the Theory of Chemical and Physical Systems is a collection of 26 selected papers from the scientific presentations made at the 9th European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IX) held at Les Houches, France, in September 2004. This volume encompasses a spectrum of developing topics in which scientists place special emphasis on theoretical methods in the study of chemical and physical properties of various systems: Quantum Chemical Methods (including CC and DFT for excited states) Relativistic and Heavy-Element Systems (including radiative and nuclear effects)Complexes and Clusters (including metal complexes and clusters) Complex Systems (including quasicrystals, nanotubes and proteins).
Recent Progress In Coupled Cluster Methods
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Author : Petr Cársky
language : en
Publisher: Springer Science & Business Media
Release Date : 2010-07-03
Recent Progress In Coupled Cluster Methods written by Petr Cársky 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 2010-07-03 with Science categories.
I feel very honored that I have been asked to write a Foreword to this book. The subject of the book – “Coupled cluster theory” – has been around for about half a century. The basic theory and explicit equations for closed-shell ground states were formulated before 1970. At the beginning of the seventies the rst ab initio calcu- tion were carried out. At that time speed and memory of computers were very limited compared to today’s standards. Moreover, the size of one-electron bases employed was small, so that it was only possible to achieve an orientation in methodical aspects rather than to generate new signi cant results. Extensive use of the coupled-cluster method started at the beginning of the eighties. With the help of more powerful computers the results of coupled-cluster approaches started to yield more and more interesting results of relevance to the interpretation of experimental data. New ideas in methodology kept appearing and computer codes became more and more ef cient. This exciting situation continues to this very day. Remarkably enough, even the - quired equations can now be generated by a computer with the help of symbolic languages. The size of this monograph and the rich variety of articles it contains attests to the usefulness and viability of the couple-cluster formalism for the h- dling of many-electron correlation effects. This represents a vivid testimony of a tremendous work that has been accomplished in coupled-cluster methodology and its exploitation.
Recent Advances In Relativistic Molecular Theory
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Author : Kimihiko Hirao
language : en
Publisher: World Scientific
Release Date : 2004-01-20
Recent Advances In Relativistic Molecular Theory written by Kimihiko Hirao and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-01-20 with Science categories.
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 properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory.
Handbook Of High Resolution Spectroscopy
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Author : Martin Quack
language : en
Publisher: John Wiley & Sons
Release Date : 2011-09-26
Handbook Of High Resolution Spectroscopy written by Martin Quack 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 2011-09-26 with Science categories.
The field of High-Resolution Spectroscopy has been considerably extended and even redefined in some areas. Combining the knowledge of spectroscopy, laser technology, chemical computation, and experiments, Handbook of High-Resolution Spectroscopy provides a comprehensive survey of the whole field as it presents itself today, with emphasis on the recent developments. This essential handbook for advanced research students, graduate students, and researchers takes a systematic approach through the range of wavelengths and includes the latest advances in experiment and theory that will help and guide future applications. The first comprehensive survey in high-resolution molecular spectroscopy for over 15 years Brings together the knowledge of spectroscopy, laser technology, chemical computation and experiments Brings the reader up-to-date with the many advances that have been made in recent times Takes the reader through the range of wavelengths, covering all possible techniques such as Microwave Spectroscopy, Infrared Spectroscopy, Raman Spectroscopy, VIS, UV and VUV Combines theoretical, computational and experimental aspects Has numerous applications in a wide range of scientific domains Edited by two leaders in this field Provides an overview of rotational, vibration, electronic and photoelectron spectroscopy Volume 1 - Introduction: Fundamentals of Molecular Spectroscopy Volume 2 - High-Resolution Molecular Spectroscopy: Methods and Results Volume 3 - Special Methods & Applications
Introduction To Relativistic Quantum Chemistry
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Author : Kenneth G. Dyall
language : en
Publisher: Oxford University Press
Release Date : 2007-04-19
Introduction To Relativistic Quantum Chemistry written by Kenneth G. Dyall and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-04-19 with Science categories.
This book introduces relativistic methods in quantum chemistry to non-experts and students. Its five sections cover classical relativity background; the Dirac equation; four-component methods, including symmetry, correlation, and properties; approximate methods, including perturbation theory, transformed Hamiltonians, regular approximations, matrix approximations, and pseudopotential methods; and an overview of relativistic effects on bonding
Trends And Perspectives In Modern Computational Science
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Author : George Maroulis
language : en
Publisher: CRC Press
Release Date : 2006-10-27
Trends And Perspectives In Modern Computational Science written by George Maroulis and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-10-27 with Computers categories.
Contains a collection of the lectures of the invited speakers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. This book presents developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering.
Advances In The Theory Of Atomic And Molecular Systems
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Author : Piotr Piecuch
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-09-30
Advances In The Theory Of Atomic And Molecular Systems written by Piotr Piecuch 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 2009-09-30 with Science categories.
Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled “Dynamics, Spectroscopy, Clusters, and Nanostructures”) deals with the topics of “Quantum Dynamics and Spectroscopy”, “Complexes and Clusters”, and “Nanostructures and Complex Systems”. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.
Nuclear Magnetic Resonance
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Author : G A Webb
language : en
Publisher: Royal Society of Chemistry
Release Date : 2007-10-31
Nuclear Magnetic Resonance written by G A Webb and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-10-31 with Science categories.
As a spectroscopic method, nuclear magnetic resonance (NMR) has seen spectacular growth over the past two decades, both as a technique and in its applications. Today the applications of NMR span a wide range of scientific disciplines, from physics to biology to medicine. Each volume of Nuclear Magnetic Resonance comprises a combination of annual and biennial reports which together provide comprehensive coverage of the literature on this topic. This Specialist Periodical Report reflects the growing volume of published work involving NMR techniques and applications, in particular NMR of natural macromolecules which is covered in two reports: "NMR of Proteins and Nucleic Acids" and "NMR of Carbohydrates, Lipids and Membranes". For those wanting to become rapidly acquainted with specific areas of NMR, this title provides unrivalled scope of coverage. Seasoned practitioners of NMR will find this an invaluable source of current methods and applications. Volume 34 covers literature published from June 2003 to May 2004. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis.
The Chemistry Of The Actinide And Transactinide Elements 3rd Ed Volumes 1 5
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Author : L.R. Morss
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-12-31
The Chemistry Of The Actinide And Transactinide Elements 3rd Ed Volumes 1 5 written by L.R. Morss 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 2007-12-31 with Science categories.
The Chemistry of the Actinide and Transactinide Elements is a contemporary and definitive compilation of chemical properties of all of the actinide elements, especially of the technologically important elements uranium and plutonium, as well as the transactinide elements. In addition to the comprehensive treatment of the chemical properties of each element, ion, and compound from atomic number 89 (actinium) through to 109 (meitnerium), this multi-volume work has specialized and definitive chapters on electronic theory, optical and laser fluorescence spectroscopy, X-ray absorption spectroscopy, organoactinide chemistry, thermodynamics, magnetic properties, the metals, coordination chemistry, separations, and trace analysis. Several chapters deal with environmental science, safe handling, and biological interactions of the actinide elements. The Editors invited teams of authors, who are active practitioners and recognized experts in their specialty, to write each chapter and have endeavoured to provide a balanced and insightful treatment of these fascinating elements at the frontier of the periodic table. Because the field has expanded with new spectroscopic techniques and environmental focus, the work encompasses five volumes, each of which groups chapters on related topics. All chapters represent the current state of research in the chemistry of these elements and related fields.