Atomic And Molecular Orbital Theory

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Atomic And Molecular Orbital Theory

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Author : Peter O'D. Offenhartz
language : en
Publisher:
Release Date : 1970

Atomic And Molecular Orbital Theory written by Peter O'D. Offenhartz and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1970 with Science categories.

Selected Papers Of Robert S Mulliken

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Author : Robert S. Mulliken
language : en
Publisher: University of Chicago Press
Release Date : 1975-08

Selected Papers Of Robert S Mulliken written by Robert S. Mulliken and has been published by University of Chicago Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1975-08 with Science categories.

This book brings together in one volume the most important papers of Robert S. Mulliken, who was awarded the 1966 Nobel Prize in chemistry for his seminal work on chemical bonds and the electronic structures of molecules. The papers collected here range from suggestive to closely detailed analyses of various topics in the theory of spectra and electronic structure of diatomic and polyatomic molecules. Professor Mulliken has written introductory commentaries on each of the volume's seven parts. Included in the volume are essays of general as well as scientific interest; they are grouped under thematic headings. Part I contains those papers which are of historical significance. An autobiographical piece by Dr. Mulliken offers a glimpse of the many famous people whom he has known. Also reprinted is the text of his Nobel Prize acceptance speech. At the end is a list of his students and other co-workers, and a complete bibliography of his papers. Part II includes Mulliken's work on band spectra and chemistry as well as his research on the assignment of quantum numbers for electrons in molecules. Part III surveys the author's early work on the bonding power of electrons and the method of molecular orbitals. Included is a discussion of the structure and spectra of a number of important types of molecules. The papers in part IV focus on the intensities of electronic transitions in molecular spectra. This incorporates Mulliken's work on charge transfer and the halogen molecule spectra. The problems addressed in part V center on the spectra and structure of polyatomic molecules. Reprinted here is a report which Mulliken prepared on notation for polyatomic molecules. Part VI is devoted to the problem of hyperconjugation. These papers develop and apply the concept of hyperconjugation and explore its relation to the concept of conjugation. The last part offers some of the most important papers from the author's postwar publications. The central focus is on molecular orbital theory, the area in which Mulliken's Nobel-winning discoveries were made.

Introduction To Elementary Molecular Orbital Theory And To Semiempirical Methods

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Author : G.H. Wagniere
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Introduction To Elementary Molecular Orbital Theory And To Semiempirical Methods written by G.H. Wagniere and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.

These notes summarize in part lectures held regularly at the University of Zurich and, in the Summer of 1974, at the Semi nario Latinoamericano de QUimica Cuantica in Mexico. I am grateful to those who have encouraged me to publish these lec tures or have contributed to them by their suggestions. In particular, I wish to thank Professor J. Keller of the Univer sidad Nacional Autonoma in Mexico, Professor H. Labhart and Professor H. Fischer of the University of Zurich, as well as my former students Dr. J. Kuhn, Dr. W. Hug and Dr. R. Geiger. The aim of these notes is to provtde a summary and concise introduction to elementary molecular orbital theory, with an emphasis on semiempirical methods. Within the last decade the development and refinement of ab initio computations has tended to overshadow the usefulness of semiempirical methods. However, both approaches have their justification. Ab initio methods are designed for accurate predictions, at the expense of greater computational labor. The aim of semiempirical methods mainly lies in a semiquantitative classification of electronic pro perties and in the search for regularities within given classes of larger molecules. The reader is supposed to have had some previous basic instruc tion in quantum mechanics, such as is now offered in many uni versities to chemists in their third or fourth year of study. The bibliography should encourage the reader to consult other texts, in particular also selected publications in scientific journals.

Molecular Orbital Theory

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Author : C. J. Ballhausen
language : en
Publisher:
Release Date : 1965

Molecular Orbital Theory written by C. J. Ballhausen and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1965 with Chemistry, Physical and theoretical categories.

Orbitals

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Author : Charles S McCaw
language : en
Publisher: World Scientific Publishing Company
Release Date : 2015-03-30

Orbitals written by Charles S McCaw and has been published by World Scientific Publishing Company this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-03-30 with Science categories.

This book describes atomic orbitals at a level suitable for undergraduates in chemistry. The mathematical treatment is brought to life by many illustrations rendered from mathematical functions (no artists' impressions), including three-dimensional plots of angular functions, showing orbital phase, and contour plots of the wavefunctions that result from orbital hybridisation. Orbitals extends the key fundamental quantum properties to many-electron atoms, linear combinations of atomic orbitals, simple molecules, delocalised systems and atomic spectroscopy. By focusing on simple model systems, use of analogies and avoiding group theory the results are obtained from initial postulates without the need for sophisticated mathematics.

Orbitals In Chemistry

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Author : Victor M. S. Gil
language : en
Publisher: Cambridge University Press
Release Date : 2000-08-10

Orbitals In Chemistry written by Victor M. S. Gil and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-08-10 with Science categories.

This text presents a unified and up-to-date discussion of the role of atomic and molecular orbitals in chemistry, from the quantum mechanical foundations to the recent developments and applications. The discussion is mainly qualitative, largely based on symmetry arguments. It is felt that a sound mastering of the concepts and qualitative interpretations is needed, especially when students are becoming more and more familiar with numerical calculations based on atomic and molecular orbitals. The text is mathematically less demanding than most traditional quantum chemistry books but still retains clarity and rigour. The physical insight is maximized and abundant illustrations are used. The relationships between the more formal quantum mechanical formalisms and the traditional chemical descriptions of chemical bonding are critically established. This book is of primary interest to undergraduate chemistry students and others taking courses of which chemistry is a significant part.

Molecular Orbital Theory

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Author : C.J.. Ballhausen
language : en
Publisher:
Release Date : 1978

Molecular Orbital Theory written by C.J.. Ballhausen and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1978 with categories.

Atomic orbitals; Diatomic molecules; Electronic states of molecules; Hybridization; Band intensities; Triatomic molecules; Selected molecules eith four or more atoms; Molecular orbitals involving of vavence orbitals.

Molecular Orbitals And Their Energies Studied By The Semiempirical Ham Method

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Author : Einar Lindholm
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Molecular Orbitals And Their Energies Studied By The Semiempirical Ham Method written by Einar Lindholm and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.

This treatment of molecular and atomic physics is primarily meant as a textbook. It is intended for both chemists and physicists. ·It can be read without much knowledge of quantum mechanics or mathematics, since all such details are explained-. It has developed through a series of lectures at the Royal Institute of Technology. The content is to about 50 % theoretical and to 50 % experimental. The reason why the authors, who are experimentalists, went into theory is the following. When we during the beginning of the 1970's measured photo electron spectra of organic molecules, it appeared to be impossible to understand them by use of available theoretical calculations. To handle hydrocarbons we ( together with C. 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. One of us ( L.A.) proposed then another purely ~~E!E!~~! EE2~~~~E~ ( Hydrogenic Atoms in Molecules, HAM/1, unpublished), in which the Fock matrix elements f5..y were parametrized using Slater's shielding concept. The self-repulsion was compensated by a term "-1". The §~~2~~_~ff2E~, HAM/2 [2] , started from the total energy E:. of the molecule. The atomic parts of L used the Slater shielding constants, and the bond parts of E. were taken from SPINDO. The Fock matrix elements Fpv were then obtained from E in a conventional way.

Orbital Interactions In Chemistry

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Author : Thomas A. Albright
language : en
Publisher: John Wiley & Sons
Release Date : 2013-04-08

Orbital Interactions In Chemistry written by Thomas A. Albright and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-04-08 with Science categories.

Explains the underlying structure that unites all disciplinesin chemistry Now in its second edition, this book explores organic,organometallic, inorganic, solid state, and materials chemistry,demonstrating how common molecular orbital situations arisethroughout the whole chemical spectrum. The authors explore therelationships that enable readers to grasp the theory thatunderlies and connects traditional fields of study withinchemistry, thereby providing a conceptual framework with which tothink about chemical structure and reactivity problems. Orbital Interactions in Chemistry begins by developingmodels and reviewing molecular orbital theory. Next, the bookexplores orbitals in the organic-main group as well as in solids.Lastly, the book examines orbital interaction patterns that occurin inorganic-organometallic fields as well as clusterchemistry, surface chemistry, and magnetism in solids. This Second Edition has been thoroughly revised andupdated with new discoveries and computational tools since thepublication of the first edition more than twenty-five years ago.Among the new content, readers will find: * Two new chapters dedicated to surface science and magneticproperties * Additional examples of quantum calculations, focusing oninorganic and organometallic chemistry * Expanded treatment of group theory * New results from photoelectron spectroscopy Each section ends with a set of problems, enabling readers totest their grasp of new concepts as they progress through the text.Solutions are available on the book's ftp site. Orbital Interactions in Chemistry is written for bothresearchers and students in organic, inorganic, solid state,materials, and computational chemistry. All readers will discoverthe underlying structure that unites all disciplines inchemistry.

Atoms And Molecules

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Author : Mitchel Weissbluth
language : en
Publisher: Elsevier
Release Date : 2012-12-02

Atoms And Molecules written by Mitchel Weissbluth and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.

Atoms and Molecules describes the basic properties of atoms and molecules in terms of group theoretical methods in atomic and molecular physics. The book reviews mathematical concepts related to angular momentum properties, finite and continuous rotation groups, tensor operators, the Wigner-Eckart theorem, vector fields, and vector spherical harmonics. The text also explains quantum mechanics, including symmetry considerations, second quantization, density matrices, time-dependent, and time-independent approximation methods. The book explains atomic structure, particularly the Dirac equation in which its nonrelativistic approximation provides the basis for the derivation of the Hamiltonians for all important interactions, such as spin-orbit, external fields, hyperfine. Along with multielectron atoms, the text discusses multiplet theory, the Hartree-Fock formulation, as well as the electromagnetic radiation fields, their interactions with atoms in first and higher orders. The book explores molecules and complexes, including the Born-Oppenheimer approximation, molecular orbitals, the self-consistent field method, electronic states, vibrational and rotational states, molecular spectra, and the ligand field theory. The book can prove useful for graduate or advanced students and academicians in the field of general and applied physics.