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Author: Angela K. Wilson
Publisher: Springer
ISBN: 3662470519
Category : Science
Languages : en
Pages : 350
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Book Description
In this Festschrift celebrating the career of Thom H. Dunning, Jr., 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.
Author: Angela K. Wilson
Publisher: Springer
ISBN: 3662470519
Category : Science
Languages : en
Pages : 350
Get Book Here
Book Description
In this Festschrift celebrating the career of Thom H. Dunning, Jr., 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.
Author: Henry F. Schaefer
Publisher: Springer Science & Business Media
ISBN: 1475708874
Category : Science
Languages : en
Pages : 476
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Book Description
These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.
Author: C.E. Dykstra
Publisher: Springer Science & Business Media
ISBN: 940096451X
Category : Science
Languages : en
Pages : 241
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Book Description
That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investiga tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi lity of computers have let theorists apply their methods to prob lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com plete information on molecular properties. We can surely anticipate continued methodological develop ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent introduction of array processors, mUltiple processors and vector machines has yielded a tremendous acceleration of many types of computation, including operations typically performed in quantum chemical studies. Utilizing such new computing power to the ut most has required some new ideas and some reformulations of existing methods.
Author: J.C. Whitehead
Publisher: Springer Science & Business Media
ISBN: 940093047X
Category : Science
Languages : en
Pages : 562
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Book Description
The aim of this Workshop on "Selectivity in Chemical Reactions" was to examine the specific preferences exhibited by simple chemical reactions with regards to reagents having particular energy states, symmetries, alignment and orientation and the resulting formation of certain products with their corresponding energies, states, alignment and polarisation. Such problems come close to the ultimate goal of reaction dynamics of being able to determine experimentally and theoretically state-to-state cross sections and stereochemical effects under well defined and characterised conditions. There are many examples of highly selective and specific processes to be found in atmospheric and combustion chemistry and the production of population inversions amongst vibrational and electronic states lies at the heart of the development of chemical laser systems. Only when we can understand the fundamental processes that underlie the selectivity in the formation of products in a chemical reaction and the specific requirements of initial states of the reagents, can we expect to be able to develop the explanatory and predictive tools necessary to apply the subject to the development of new laser systems, efficient combustion schemes and specific methods of chemical synthesis, to the control of atmospheric pollution and to all problems in which it is necessary to direct the outcome of a chemical reaction in a specific way. The brief given to the Workshop was to critically review the field, to discuss the present limitations and difficulties and to identify new directions.
Author: United States. Congress. House. Committee on Science and Technology (2007). Subcommittee on Research and Science Education
Publisher:
ISBN:
Category : Political Science
Languages : en
Pages : 86
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Book Description
Author: R.J. Bartlett
Publisher: Springer Science & Business Media
ISBN: 9400954743
Category : Science
Languages : en
Pages : 512
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Book Description
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: Institute of Medicine
Publisher: National Academies Press
ISBN: 0309097010
Category : Technology & Engineering
Languages : en
Pages : 204
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Book Description
In recent years, the instrumentation needs of the nation's research communities have changed and expanded. The need for particular instruments has become broader, crossing scientific and engineering disciplines. The growth of interdisciplinary research that focuses on problems defined outside the boundaries of individual disciplines demands more instrumentation. Instruments that were once of interest only to specialists are now required by a wide array of scientists to solve critical research problems. The need for entirely new types of instrumentsâ€"such as distributed networks, cybertools, and sensor arraysâ€"is increasing. Researchers are increasingly dependent on advanced instruments that require highly specialized knowledge and training for their proper operation and use. The National Academies Committee on Science, Engineering, and Public Policy Committee on Advanced Research Instrumentation was asked to describe the current programs and policies of the major federal research agencies for advanced research instrumentation, the current status of advanced mid-sized research instrumentation on university campuses, and the challenges faced by each. The committee was then asked to evaluate the utility of existing federal programs and to determine the need for and, if applicable, the potential components of an interagency program for advanced research instrumentation.
Author: Commission on Life Sciences
Publisher: National Academies Press
ISBN: 0309525136
Category : Political Science
Languages : en
Pages : 156
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Book Description
A symposium titled "Serving Science and Society into the New Millennium: The Legacy and the Promise" was held at the National Academy of Sciences on May 21-22, 1997. Speakers and panelists discussed the accomplishments and future of DOE's Biological and Environmental Research (BER) program. They also discussed a variety of multidisciplinary research activities, such as developing advanced medical diagnostic tools and treatments for human disease; assessing the health effects of radiation; tracking the regional and global movement of energy-related pollutants, and establishing the first human genome program. At the end of the symposium, 13 scientists who have been associated with the BER program and who have made significant contributions to its advancements and progress were honored. The proceedings volume includes the presentations made at the symposium.
Author: Gernot Frenking
Publisher: John Wiley & Sons
ISBN: 352766467X
Category : Science
Languages : en
Pages : 569
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Book Description
A unique overview of the different kinds of chemical bonds that can be found in the periodic table, from the main-group elements to transition elements, lanthanides and actinides. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemical models and faster computers. This is the perfect complement to "Chemical Bonding - Fundamentals and Models" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community.
Author: National Research Council
Publisher: National Academies Press
ISBN: 030908721X
Category : Computers
Languages : en
Pages : 208
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Book Description
Since publication of the National Research Council (NRC) reports on chemistry in 1985 and chemical engineering in 1988,1,2 dramatic advances in information technology (IT) have totally changed these communities. During this period, the chemical enterprise and information technology have enjoyed both a remarkably productive and mutually supportive set of advances. These synergies sparked unprecedented growth in the capability and productivity of both fields including the definition of entirely new areas of the chemical enterprise. The chemical enterprise provided information technology with device fabrication processes, new materials, data, models, methods, and (most importantly) people. In turn, information technology provided chemical science and technology with truly remarkable and revolutionary resources for computations, communications, and data management. Indeed, computation has become the strong third component of the chemical science research and development effort, joining experiment and theory. Sustained mutual growth and interdependence of the chemical and information communities should take account of several unique aspects of the chemical sciences. These include extensive and complex databases that characterize the chemical disciplines; the importance of multiscale simulations that range from molecules to technological processes; the global economic impact of the chemical industry; and the industry's major influence on the nation's health, environment, security, and economic well-being. In planning the future of the chemical sciences and technology, it is crucial to recognize the benefits already derived from advances in information technology as well as to point the way to future benefits that will be derived.
