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."
Автор: Krems, Roman V., Название: Molecules in Electromagnetic Fields: ISBN: 1118173619 ISBN-13(EAN): 9781118173619 Издательство: Wiley Рейтинг: Цена: 18842.00 р. Наличие на складе: Поставка под заказ.
Описание: This book introduces the reader to the quantum theories needed to describe the interactions of diatomic molecules with electromagnetic fields and systematically discusses the effects of static and dynamic electric and magnetic fields on the rotational, fine, and hyperfine structure of molecules.
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: 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: 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: 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.
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: Proceedings of the Twelfth Jerusalem Symposium on Quantum Chemistry and Biochemistry held in Jerusalem, Israel, April 2-4, 1979
Автор: J. Maruani Название: Molecules in Physics, Chemistry, and Biology ISBN: 9401077819 ISBN-13(EAN): 9789401077811 Издательство: Springer Рейтинг: Цена: 12157.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences
Автор: J. Maruani Название: Molecules in Physics, Chemistry, and Biology ISBN: 9401077835 ISBN-13(EAN): 9789401077835 Издательство: Springer Рейтинг: Цена: 12157.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences
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