Semiempirical Methods of Electronic Structure Calculation, Gerald Segal
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: Feng Long Gu; Yuriko Aoki; Michael Springborg; Ber Название: Calculations on nonlinear optical properties for large systems ISBN: 3319110675 ISBN-13(EAN): 9783319110677 Издательство: Springer Рейтинг: Цена: 7685.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: For design purposes one needs to relate the structure of proposed materials to their NLO (nonlinear optical) and other properties, which is a situation where theoretical approaches can be very helpful in providing suggestions for candidate systems that subsequently can be synthesized and studied experimentally. This brief describes the quantum-mechanical treatment of the response to one or more external oscillating electric fields for molecular and macroscopic, crystalline systems. To calculate NLO properties of large systems, a linear scaling generalized elongation method for the efficient and accurate calculation is introduced. The reader should be aware that this treatment is particularly feasible for complicated three-dimensional and/or delocalized systems that are intractable when applied to conventional or other linear scaling methods.
Автор: Gerald Segal Название: Semiempirical Methods of Electronic Structure Calculation ISBN: 1468425587 ISBN-13(EAN): 9781468425581 Издательство: Springer Рейтинг: Цена: 13060.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater- type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment.
Описание: Fridh ) constructed in 1972 a purely empirical procedure, SPINDO [1] which has proved to be useful, but the extension to molecules with hetero- atoms appeared to be difficult. EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater`s shielding concept.
Автор: Tomohiko Ishii; Hisanobu Wakita; Kazuyoshi Ogasawa Название: The DV-X? Molecular-Orbital Calculation Method ISBN: 3319111841 ISBN-13(EAN): 9783319111841 Издательство: Springer Рейтинг: Цена: 18284.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This multi-author contributed volume contains chapters featuring the development of the DV-XГЋВ± method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies.
Автор: U. Fleischer; W. Kutzelnigg; H.-H. Limbach; G.J. M Название: Deuterium and Shift Calculation ISBN: 3642759343 ISBN-13(EAN): 9783642759345 Издательство: Springer Рейтинг: Цена: 13974.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Soon, ratios of equilibrium constants of isotopic reactions were called "equilibrium isotope effects" (EIE), ratios of isotopic rate constants "kinetic isotope effects" (KIE).
Автор: V.P. Mashkovich Название: Error Estimation in Reactor Shielding Calculations ISBN: 0883185369 ISBN-13(EAN): 9780883185360 Издательство: Springer Рейтинг: Цена: 9357.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Introduction.- Growth mechanism of silicon nanowires.- Stability of silicon nanostructures.- Novel electronic properties of silicon nanostructures.- Summary and remarks.
Автор: Anne-Marie Sapse Название: Molecular Orbital Calculations for Amino Acids and Peptides ISBN: 1461271096 ISBN-13(EAN): 9781461271093 Издательство: Springer Рейтинг: Цена: 13060.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This volume describes in detail the technique of molecular orbital calculations for biochemistry. The level of presentation will be accessible to biochemists, and biophysicists.
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.
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