Ab Initio Calculations: Methods and Applications, Maria Emilova Velinova
Автор: Petr Carsky; Miroslav Urban Название: Ab Initio Calculations ISBN: 3540100059 ISBN-13(EAN): 9783540100058 Издательство: Springer Рейтинг: Цена: 12577.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Until recently quantum chemical ab initio calculations were re- stricted to atoms and very small molecules. As late as in 1960 Allen l and Karo stated: "Almost all of our ab initio experience derives from diatomic LCAO calculations --- N and we have found in the litera- ture "approximately eighty calculations, three-fourths of which are for diatomic molecules --- There are approximately twenty ab initio calculations for molecules with more than two atoms, but there is a decided dividing line between the existing diatomic and polyatomic wave functions. Confidence in the satisfactory evaluation of the many- -center two-electron integrals is very much less than for the diatom- ic case". Among the noted twenty calculations, SiH was the largest 4 molecule treated. In most cases a minimal basis set was used and the many-center two-electron integrals were calculated in an approximate way. Under these circumstances the ab initio calculations could hard- ly provide useful chemical information. It is therefore no wonder that the dominating role in the field of chemical applications was played by semiempirical and empirical methods. The situation changed essentially in the next decade. The problem of many-center integrals was solved, efficient and sophisticated computer programs were devel- oped, basis sets suitable for a given type of problem were suggested, and, meanwhile, a considerable amount of results has been accumulated which serve as a valuable comparative material. The progress was of course inseparable from the development and availability of computers.
Описание: In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations. Both molecules are of interest to interstellar cloud chemistry and only scarce experimental information about their rovibrational properties is available. Christopher J. Stein recapitulates the basics of the computational methods applied and gives an in-depth description of the computer program developed for the rovibrational calculations.
Описание: This volume offers a coherent account of the concepts that underlie different approaches devised for the determination of free energies. It provides insight into the theoretical and computational foundations of the subject and presents relevant applications from molecular-level modeling and simulations of chemical and biological systems.
Описание: EPR of Free Radicals in Solids: Trends in Methods and Applications presents methods and applications of modern EPR for the study of free radical processes in solids, which so far are only available in the journal literature. The first part of the book, covering trends in methods, contains experimentally oriented chapters on continuous wave and pulsed EPR techniques and special methods involving muon magnetic resonance and optical detection and theory for dynamic studies. New simulation schemes, including the influence of dynamics, are presented as well as advances in the calculation of hyperfine and electronic g-tensors. The second part of the book presents applications involving studies of radiation and photo-induced inorganic and organic radicals in inert matrices, including novel results of quantum effects in small radicals. High-spin molecules and complexes are also considered as well as radical processes in photosynthesis. Recent advances in EPR dosimetry are summarized.
Описание: The chemical shift responds to the variation of the ge- ometry of the chain, and the broad resonance regions can be explained by an inhomogeneous superposition of various chain geometries (and thus chem- ical shifts).
Автор: M. Defranceschi; C. Le Bris Название: Mathematical Models and Methods for Ab Initio Quantum Chemistry ISBN: 3540676317 ISBN-13(EAN): 9783540676317 Издательство: Springer Рейтинг: Цена: 13060.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry.
Описание: 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.
Автор: Cesare Pisani; Roberto Dovesi; Carla Roetti Название: Hartree-Fock Ab Initio Treatment of Crystalline Systems ISBN: 3540193170 ISBN-13(EAN): 9783540193173 Издательство: Springer Рейтинг: Цена: 15672.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The third chapter describes a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry.
Описание: "Electron Correlation in Molecules ab initio Beyond Gaussian Quantum Chemistry" presents a series of articles concerning important topics in quantum chemistry, including surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biologyFeatures detailed reviews written by leading international researchersThe volume includes review on all the topics treated by world renown authors and cutting edge research contributions."
Описание: 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.
Описание: This edited, multi-author volume contains selected, peer-reviewed contributions based on the presentations given at the 21th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXI), held in Vancouver, Canada, in July 2016.
Автор: M.A.C. Nascimento; Jean Maruani; Erkki J. Br?ndas; Название: Frontiers in Quantum Methods and Applications in Chemistry and Physics ISBN: 3319143964 ISBN-13(EAN): 9783319143965 Издательство: Springer Рейтинг: Цена: 34937.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This edited, multi-author volume contains 14 selected, peer–reviewed contributions based on the presentations given at the 18th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP XVIII), held at Casa da Cultura de Paraty, Rio de Janeiro, Brazil, in December 2013. It is divided into several sections written by leaders in the respective fields of quantum methodology applied to atomic molecular and condensed matter systems, each containing the most relevant material based on related topics. Recent advances and state-of-the-art developments in the quantum theory of atomic, molecular and condensed matter systems (including bio and nano structures) are presented.
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