Download or read book Semiempirical Study of Rare Gas and Rare Gas Hydrogen Ionic Clusters Rn RnH and RnH2 for R written by and published by . This book was released on 1990 with total page 56 pages. Available in PDF, EPUB and Kindle. Book excerpt: The ionic rare gas clusters Argon and Xenon and rare gas-hydrogen clusters are studied by the semiempirical diatomics-in-ionic-systems (DIIS) method. The Argon clusters are seen to have a structure of a linear core surrounded by a n-3 neutral or almost neutral Argon atoms. For Xenon, a symmetrical Xenon ionic core with the geometry of regular pyramid is formed. The rare gas-hydrogen clusters with one H atom have a simple structure with K neutral rare gas atoms attracted to the (RH)+ molecule by polarization forces. Keywords: Ionic clusters; Rare gas; Hydrogen; Semiempirical study; Diatomics-in-ionic systems; Polarization forces.
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1991 with total page 1460 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
Download or read book Government Reports Announcements Index written by and published by . This book was released on 1991 with total page 886 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Government Reports Annual Index written by and published by . This book was released on 1991 with total page 1334 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Applications of Electronic Structure Theory written by Henry Schaefer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of ab initio is the notion that approximate solutions molecules. Implicit in the term of Schrodinger'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 a sense, 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 developing new theoretical and computational methods and models. Henry F. Schaefer vii Contents Contents of Volume 3 xv Chapter 1. A Priori Geometry Predictions 1. A. Pople 1. Introduction . . . . . . . . . . . . . . . . . . . 1 2. Equilibrium Geometries by Hartree-Fock Theory 2 2. 1. Restricted and Unrestricted Hartree-Fock Theories 2 2. 2. Basis Sets for Hartree-Fock Studies . . . . . 4 2. 3. Hartree-Fock Structures for Small Molecules . 6 2. 4. Hartree-Fock Structures for Larger Molecules 12 3. Equilibrium Geometries with Correlation . . 18 4. Predictive Structures for Radicals and Cations 20 5. Conclusions 23 References 24 Chapter 2. Barriers to Rotation and Inversion Philip W. Payne and Leland C.
Download or read book Active Nitrogen written by A. Nelson Wright and published by Academic Press. This book was released on 2013-10-22 with total page 615 pages. Available in PDF, EPUB and Kindle. Book excerpt: Physical Chemistry, A Series of Monographs: Active Nitrogen presents the methods by which active nitrogen may be produced. This book is composed of five chapters that evaluate the energy content, molecular spectrum, and the emission of active nitrogen. Some of the topics covered in the book are the summary of light-emitting systems of active nitrogen; analysis of Long-Lived Lewis-Rayleigh Afterglow theory and Ionic theory of Mitra; reactions followed by induced light emission; and characteristics of homogeneous recombination. Other chapters deal with the analysis of metastable molecule theories and the mechanisms for reactions of active nitrogen involving direct N(4S) attack. The discussion then shifts to the rate constants for reactions induced by direct N(4S) attack. The evaluation of the Short-Lived Energetic Afterglow theory is presented. The final chapter is devoted to the examination of emission from molecular species with electronic energy levels below 9.76 eV. The book can provide useful information to physicists, students, and researchers.
Download or read book Supramolecular Chemistry in the 3rd Millennium written by Catherine E. Housecroft and published by MDPI. This book was released on 2021-08-18 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: This Special Issue is one of the first for the new MDPI flagship journal Chemistry (ISSN 2624-8549) which has a broad remit for publishing original research in all areas of chemistry. The theme of this issue is Supramolecular Chemistry in the 3rd Millennium and I am sure that this topic will attract many exciting contributions. We chose this topic because it encompasses the unity of contemporary pluridisciplinary science, in which organic, inorganic, physical and theoretical chemists work together with molecular biologists and physicists to develop a systems-level understanding of molecular interactions. The description of supramolecular chemistry as 'chemistry beyond the molecule' (Jean-Marie Lehn, Nobel Lecture and Gautam R. Desiraju, Nature, 2001, 412, 397) addresses the wide variety of weak, non-covalent interactions that are the basis for the assembly of supramolecular architectures, molecular receptors and molecular recognition, programed molecular systems, dynamic combinatorial libraries, coordination networks and functional supramolecular materials. We welcome submissions from all disciplines involved in this exciting and evolving area of science.
Download or read book Theoretical Chemistry Accounts written by Christopher Cramer and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 205 pages. Available in PDF, EPUB and Kindle. Book excerpt: For the New Century Issue of the journal "Theroretical Chemistry Accounts" the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the twentieth century with an eye towards the twenty-first century. Sixty-six such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.
Download or read book Lecture Notes in Quantum Chemistry II written by Björn O. Roos and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first volume of Lecture Notes in Quantum Chemistry (Lecture Notes in Chemistry 58, Springer Verlag, Berlin 1992) contained a compilation of selected lectures given at the two first European Summer Schools in Quantum Chemistry (ESQC), held in southern Sweden in August 1989 and 1991, respectively. The notes were written by the teachers at the school and covered a large range of topics in ab initio quantum chemistry. After the third summer school (held in 1993) it was decided to put together a second volume with additional material. Important lecture material was excluded in the first volume and has now been added. Such added topics are: integrals and integral derivatives, SCF theory, coupled-cluster theory, relativity in quantum chemistry, and density functional theory. One chapter in the present volume contains the exercise material used at the summer school and in addition solutions to all the exercises. It is the hope of the authors that the two volumes will find good use in the scientific community as textbooks for students, who are interested in learn ing more about modern methodology in molecular quantum chemistry. The books will be used as teaching material in the European Summer Schools in Quantum Chemistry, which are presently planned. Lund in July 1994 Bjorn Roos NOTES ON HARTREE-FOCK THEORY AND RELATED TOPICS JanAlmlof Department of Chemistry University of Minnesota Minneapolis, MN 55455. USA Contents: 1 • Introduction. 2 . The Born-Oppenheimer Approximation. 3. Determinant Wavefunctions and the Pauli Principle. 4. Expectation Values With a Determinant Wavefunction.
Download or read book Green Corrosion Inhibitors written by V. S. Sastri and published by John Wiley & Sons. This book was released on 2012-02-14 with total page 267 pages. Available in PDF, EPUB and Kindle. Book excerpt: A book to cover developments in corrosion inhibitors is long overdue. This has been addressed by Dr Sastri in a book which presents fundamental aspects of corrosion inhibition, historical developments and the industrial applications of inhibitors. The book deals with the electrochemical principles and chemical aspects of corrosion inhibition, such as stability of metal complexes, the Hammett equation, hard and soft acid and base principle, quantum chemical aspects and Hansch' s model and also with the various surface analysis techniques, e.g. XPS, Auger, SIMS and Raman spectroscopy, that are used in industry for corrosion inhibition. The applications of corrosion inhibition are wide ranging. Examples given in this book include: oil and gas wells, petrochemical plants, steel reinforced cement, water cooling systems, and many more. The final chapters discuss economic and environmental considerations which are now of prime importance. The book is written for researchers in academia and industry, practicing corrosion engineers and students of materials science, engineering and applied chemistry.
Download or read book Sulfur Centered Reactive Intermediates in Chemistry and Biology written by C. Chatgilialoglu and published by Springer Science & Business Media. This book was released on 2013-03-08 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: A wonderfully successful NATO Advanced Study Institute on "Sulfur-Centered Reactive Intermediates in Chemistry and Biology" was held 18-30 June, 1989, at the Hotel Villa del Mare in Maratea, Italy. Despite the beautiful setting with mountains behind us and over looking the clear blue Mediterranean Sea under a cloudless sky (and with a private beach available), the lectures were extremely well attended. While some credit can go to the seriousness of the students, more must go to the calibre of speakers and the high quality of C. Chatgilialoglu, and Co-Director, Professor K. -D. their presentations. The Director, Dr. Asmus, are to be congratulated for putting together such an outstanding scientific program. Dr. Chatgilialoglu is also to be commended for arranging an equally stimulating social pro gram which included bus, train and boat trips to many local sites of interest. It was particularly fitting that a meeting on the chemistry and biochemistry of sulfur should be held in Italy since Italian chemists have made major contributions to our under standing of the organic chemistry of sulfur, including the chemistry of its reactive inter mediates. The early Italian interest in sulfur chemistry arose from the fact that Italy, or more specifically, Sicily, was a major world producer of sulfur prior to the development and exploitation of the Frasch process in Texas and Louisiana.
Download or read book Chemical Applications of Atomic and Molecular Electrostatic Potentials written by Peter Politzer and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 473 pages. Available in PDF, EPUB and Kindle. Book excerpt: On March 26-27, 1980, a symposium organized by one of us (P. P. ) was held at the l79th American Chemical Society National ~1eeting in Houston, Texas, under the sponsorship of the Theoretical Chemistry Subdivision of the Division of Physical Chemistry. The symposium was entitled "The Role of the Electrostatic Potential in Chemistry," and it served as a stimulus for this book. The original scope and coverage have been broadened, however; included here, in addition to contributions from the eleven invited symposium speakers and two of the poster-session participants, are four papers that were specially invited for this book. Furthermore, several authors have taken this opportunity to present at least partial reviews of the areas being discussed. Most of the manuscripts were completed in the late spring and early summer of 1980. We hope that this book will achieve two goals: First, we are trying to provide an overall picture, including recent advances, of current chemical research, both fundamental and applied, involving the electrostatic potential. Second, we want to convey an appreci ation of both the powers and also the limitations of the electro static potential approach. In order to achieve these goals, we have selected contributors whose research areas provide a very broad coverage of the field. Throughout the book, we have used a. u.
Download or read book Solvent Extraction written by Vladimir S Kislik and published by Elsevier. This book was released on 2011-11-04 with total page 573 pages. Available in PDF, EPUB and Kindle. Book excerpt: The main challenge in modern solvent extraction separation is that most techniques are mainly empirical, specific and particular for narrow fields of practice and require a large degree of experimentation. This concise and modern book provides a complete overview of both solvent extraction separation techniques and the novel and unified competitive complexation/solvation theory. This novel and unified technique presented in the book provides a key for a preliminary quantitative prediction of suitable extraction systems without experimentation, thus saving researchers time and resources. Analyzes and compares both classical and new competitive models and techniques Offers a novel and unified competitive complexation / solvation theory that permits researchers to standardize some parameters, which decreases the need for experimentation at R&D Presents examples of applications in multiple disciplines such as chemical, biochemical, radiochemical, pharmaceutical and analytical separation Written by an outstanding scientist who is prolific in the field of separation science
Download or read book Technetium 99m Radiopharmaceuticals written by IAEA. and published by . This book was released on 2010 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: Technetium-99m radiopharmaceuticals will continue to have a significant impact in several areas of nuclear medicine. This publication is intended to provide a broad overview of the current status of technetium-99m radiopharmaceuticals. It includes chapters on the most advanced chemical techniques for labelling biomolecules and synthesizing suitable multifunctional ligands that will help in the development of specific radiotracers. Of special interest for the reader are details of recent research to develop technetium-99m tracers for monitoring different biological processes enabling the develo.
Download or read book Introduction to Sol Gel Processing written by Alain C. Pierre and published by Springer Nature. This book was released on 2020-03-10 with total page 716 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a broad, general introduction to the processing of Sol-Gel technologies. This updated volume serves as a general handbook for researchers and students entering the field. This new edition provides updates in fields that have undergone rapid developments, such as Ceramics, Catalysis, Chromatropgraphy, biomaterials, glass science, and optics. It provides a simple, compact resource that can also be used in graduate-level materials science courses.
Download or read book Handbook of High resolution Spectroscopy written by Martin Quack and published by John Wiley & Sons. This book was released on 2011-09-26 with total page 2236 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Quantum Mechanical Prediction of Thermochemical Data written by Jerzy Cioslowski and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: For the first time in the history of chemical sciences, theoretical predictions have achieved the level of reliability that allows them to - val experimental measurements in accuracy on a routine basis. Only a decade ago, such a statement would be valid only with severe qualifi- tions as high-level quantum-chemical calculations were feasible only for molecules composed of a few atoms. Improvements in both hardware performance and the level of sophistication of electronic structure me- ods have contributed equally to this impressive progress that has taken place only recently. The contemporary chemist interested in predicting thermochemical properties such as the standard enthalpy of formation has at his disposal a wide selection of theoretical approaches, differing in the range of app- cability, computational cost, and the expected accuracy. Ranging from high-level treatments of electron correlation used in conjunction with extrapolative schemes to semiempirical methods, these approaches have well-known advantages and shortcomings that determine their usefulness in studies of particular types of chemical species. The growing number of published computational schemes and their variants, testing sets, and performance statistics often makes it difficult for a scientist not well versed in the language of quantum theory to identify the method most adequate for his research needs.
