AB Initio Valence Bond Calculations of the Total Energy and Some Molecular Properties of the Water Molecule in the Ground State and Some Excited States PDF Download
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Author: Govel Erol Menger
Publisher:
ISBN:
Category : Water
Languages : en
Pages : 294
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Author: Govel Erol Menger
Publisher:
ISBN:
Category : Water
Languages : en
Pages : 294
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Author:
Publisher:
ISBN:
Category : Dissertation abstracts
Languages : en
Pages : 784
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Author:
Publisher:
ISBN:
Category : Dissertations, Academic
Languages : en
Pages : 790
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Author: D. B. Cook
Publisher: Butterworth-Heinemann
ISBN: 1483161218
Category : Science
Languages : en
Pages : 282
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Book Description
Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinger equation to solve the electronic structure of molecular systems. This discussion is followed by two chapters that describe the chemical and mathematical nature of orbital theories in quantum chemistry. Two general ways of using chemical and physical information in looking for approximate solutions of the Schrödinger equation are highlighted: model approximations and numerical approximations. Attention then turns to atomic orbitals as the basis of a description of molecular electronic structure; practical molecular wave functions; and a general strategy for performing molecular valence calculations. The final chapter examines the nature of the valence electronic structure by using invariance with respect to transformations among the occupied molecular orbitals and among the atomic orbitals. This text will be of interest to students and practitioners of chemistry, biochemistry, and quantum mechanics.
Author:
Publisher:
ISBN:
Category : Dissertations, Academic
Languages : en
Pages : 818
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Vols. for 1973- include the following subject areas: Biological sciences, Agriculture, Chemistry, Environmental sciences, Health sciences, Engineering, Mathematics and statistics, Earth sciences, Physics, Education, Psychology, Sociology, Anthropology, History, Law & political science, Business & economics, Geography & regional planning, Language & literature, Fine arts, Library & information science, Mass communications, Music, Philosophy and Religion.
Author: University Microfilms International
Publisher: Ann Arbor, Mich. : University Microfilms International
ISBN:
Category : Reference
Languages : en
Pages : 712
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Author: University Microfilms International
Publisher:
ISBN:
Category : Dissertations, Academic
Languages : en
Pages : 858
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Book Description
Author: Petr Carsky
Publisher: Springer Science & Business Media
ISBN: 3642931405
Category : Science
Languages : en
Pages : 256
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Book Description
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.
Author:
Publisher:
ISBN:
Category : Physics
Languages : en
Pages : 568
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Author:
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages : 1314
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