Mathematical Models and Methods for Ab Initio Quantum Chemistry, M. Defranceschi; C. Le Bris
Автор: George B. Arfken Название: Mathematical Methods for Physicists, ISBN: 0123846544 ISBN-13(EAN): 9780123846549 Издательство: Elsevier Science Рейтинг: Цена: 16505.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Provides the mathematical methods that aspiring scientists and engineers are likely to encounter as students and beginning researchers. This book also provides mathematical relations and their proofs essential to the study of physics and related fields. It focuses on problem-solving skills and active learning, offering numerous chapter problems.
Автор: Ravinder R. Puri Название: Mathematical Methods of Quantum Optics ISBN: 3642087329 ISBN-13(EAN): 9783642087325 Издательство: Springer Рейтинг: Цена: 26120.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Starting from first principles, this reference treats the theoretical aspects of quantum optics. It develops a unified approach for determining the dynamics of a two-level and three-level atom in combinations of quantized field under certain conditions.
Описание: Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology includes peer-reviewed contributions based on carefully selected presentations given at the 17th International Workshop on Quantum Systems in Chemistry, Physics, and Biology.
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.
Автор: M.E. Starzak Название: Mathematical Methods in Chemistry and Physics ISBN: 0306430665 ISBN-13(EAN): 9780306430664 Издательство: Springer Рейтинг: Цена: 22201.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Imposingly thick text derived from a one-semester course intended to acquaint advanced undergraduate (and beginning graduate) students with the concepts and methods of linear mathematics. Though physics is referred to in the title, the book is in almost every organizational and notational respect
Автор: Luigi Preziosi; Pasquale Ciarletta; Thomas Hillen; Название: Mathematical Models and Methods for Living Systems ISBN: 3319426788 ISBN-13(EAN): 9783319426785 Издательство: Springer Рейтинг: Цена: 9781.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание:
The aim of these lecture notes is to give an introduction to several mathematical models and methods that can be used to describe the behaviour of living systems. This emerging field of application intrinsically requires the handling of phenomena occurring at different spatial scales and hence the use of multiscale methods.
Modelling and simulating the mechanisms that cells use to move, self-organise and develop in tissues is not only fundamental to an understanding of embryonic development, but is also relevant in tissue engineering and in other environmental and industrial processes involving the growth and homeostasis of biological systems. Growth and organization processes are also important in many tissue degeneration and regeneration processes, such as tumour growth, tissue vascularization, heart and muscle functionality, and cardio-vascular diseases.
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: 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: 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.
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: This monograph explores ab initio variational calculations of vibrational-rotational spectra in bent triatomic molecules. It provides a comprehensive derivation of the Eckart-Watson Hamiltonian in terms of an "f" co-ordinate system.
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).
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