Recent Developments and Applications of Multi-configuration Hartree-Fock Methods
Author | : Michel Dupuis |
Publisher | : |
Total Pages | : 188 |
Release | : 1981 |
Genre | : Hartree-Fock approximation |
ISBN | : |
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Author | : Michel Dupuis |
Publisher | : |
Total Pages | : 188 |
Release | : 1981 |
Genre | : Hartree-Fock approximation |
ISBN | : |
Author | : Keith J. Laidler |
Publisher | : Elsevier |
Total Pages | : 380 |
Release | : 2013-10-22 |
Genre | : Science |
ISBN | : 1483157741 |
Frontiers of Chemistry reviews the plenary and keynote lectures presented in the 28th International Union of Pure and Applied Chemistry (IUPAC) Congress. The book discusses the future development and applications of chemistry. The text is divided into two main parts, where the first part covers the plenary lectures and the second part covers the keynote lectures. Part 2 is organized into sections, according to contents, such as the role of chemistry in the solution of energy problems; the study of the environment; and the beneficiation of resources. The book will be of great interest to chemists, since it tackles topics that are significant in the advancement of the field of chemistry.
Author | : R.J. Bartlett |
Publisher | : Springer Science & Business Media |
Total Pages | : 512 |
Release | : 2012-12-06 |
Genre | : Science |
ISBN | : 9400954743 |
At the American Chemical Society meeting in Philadelphia, Pennsylvania, U.S.A., a symposium was organized entitled, "Comparison of Ab Initio Quantum Chemistry with Experiment: State-of-the-Art." The intent of the symposium was to bring together forefront experimen talists, who perform the types of clean, penetrating experiments that are amenable to thorough theoretical analysis, with inventive theore ticians who have developed high accuracy ab initio methods that are capable of competing favorably with experiment, to assess the current applicability of theoretical methods in chemistry. Contributions from many of those speakers (see Appendix A) plus others selected for their expertise in the subject are contained in this volume. Such a book is especially timely, since with the recent develop ment of new, more accurate and powerful ab initio methods coupled with the exceptional progress achieved in computational equipment, ab initio quantum chemistry is now often able to offer a third voice to resolve experimental discrepancies, assist essentially in the interpre tation of experiments, and frequently, provide quantitatively accurate results for molecular properties that are not available from experiment.
Author | : A. Veillard |
Publisher | : Springer Science & Business Media |
Total Pages | : 550 |
Release | : 1986-05-31 |
Genre | : Science |
ISBN | : 9789027722379 |
Over the last twenty years, developments of the ab initio metho dologies and of the computing capacities have progressively turned quantum chemistry into a predictive tool for molecular systems involving only light elements. The situation appears less advanced for systems containing transition metal elements where specific difficulties arise, like those 1inked to the quasi-degeneracy of the lowest atomic states. Correlation effects, which are important only for quantitative accuracy in the treatment of molecules made of light elements, need sometimes to be considered even for a qualitative des cription of transition metals systems (like the multiple metal-metal bond). The treatment of atoms of a high atomic number has necessited the development of model potential methods. These difficulties ex acerbate for systems containing several trans ition atoms a correct description of the dichromium molecule Crz still represents a challenge to quantum chemists. Yet many advances have been made recently in the theoretical treatment of these systems, despite the fact that our understanding still remains disparate with a variety of models and methodologies used more or less successfully (one-electron models, explicitly correlated ab initio methods, density functional formalisms). For these reasons, a NATO Advanced Research Workshop was organized to review in detail the state-of-the-art techniques and at the same time the most common applications. These encompass many fields including the spectroscopy of diatomics and small aggregates, structure and reactivity problems in organometallic chemistry, the cluster surface analogy with its implications for heterogeneous catalysis and the description of extended structures.
Author | : Lawrence Berkeley Laboratory |
Publisher | : |
Total Pages | : 88 |
Release | : 1981 |
Genre | : Supercomputers |
ISBN | : |
Author | : Kenny B. Lipkowitz |
Publisher | : Wiley-VCH Verlag GmbH |
Total Pages | : 414 |
Release | : 1995 |
Genre | : Chemistry |
ISBN | : 9781560819158 |
This volume in computational chemistry includes aspects of: theoretical chemistry, physical chemistry, computer graphics in chemistry, molecular structure, and pharmaceutical chemistry.
Author | : L.R. Morss |
Publisher | : Springer Science & Business Media |
Total Pages | : 4511 |
Release | : 2010-10-21 |
Genre | : Science |
ISBN | : 9400702116 |
The fourth edition of "The Chemistry of the Actinide and Transactinide Elements" comprises all chapters in volumes 1 through 5 of the third edition (published in 2006) plus a new volume 6. To remain consistent with the plan of the first edition, “ ... to provide a comprehensive and uniform treatment of the chemistry of the actinide [and transactinide] elements for both the nuclear technologist and the inorganic and physical chemist,” and to be consistent with the maturity of the field, the fourth edition is organized in three parts. The first group of chapters follows the format of the first and second editions with chapters on individual elements or groups of elements that describe and interpret their chemical properties. A chapter on the chemical properties of the transactinide elements follows. The second group, chapters 15-26, summarizes and correlates physical and chemical properties that are in general unique to the actinide elements, because most of these elements contain partially-filled shells of 5f electrons whether present as isolated atoms or ions, as metals, as compounds, or as ions in solution. The third group, chapters 27-39, focuses on specialized topics that encompass contemporary fields related to actinides in the environment, in the human body, and in storage or wastes. Two appendices at the end of volume 5 tabulate important nuclear properties of all actinide and transactinide isotopes. Volume 6 (Chapters 32 through 39) consists of new chapters that focus on actinide species in the environment, actinide waste forms, nuclear fuels, analytical chemistry of plutonium, actinide chalcogenide and hydrothermal synthesis of actinide compounds. The subject and author indices and list of contributors encompass all six volumes.
Author | : United States. Congress. House. Committee on Science and Technology. Subcommittee on Energy Development and Applications |
Publisher | : |
Total Pages | : 420 |
Release | : 1983 |
Genre | : Computer service industry |
ISBN | : |