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Ab Initio Molecular Orbital Theory
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Book Synopsis AB INITIO Molecular Orbital Theory by : Warren J. Hehre
Download or read book AB INITIO Molecular Orbital Theory written by Warren J. Hehre and published by Wiley-Interscience. This book was released on 1986-03-24 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book addresses the formulation of theoretical molecular orbital models starting from quantum mechanics, and compares them to experimental results. It draws on a series of models that have already received widespread application and are available for new applications.
Book Synopsis Applications of Ab Initio Molecular Orbital Theory by : Michelle Miller Francl
Download or read book Applications of Ab Initio Molecular Orbital Theory written by Michelle Miller Francl and published by . This book was released on 1983 with total page 482 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Ab Initio Molecular Orbital Calculations for Chemists by : William Graham Richards
Download or read book Ab Initio Molecular Orbital Calculations for Chemists written by William Graham Richards and published by Oxford University Press, USA. This book was released on 1983 with total page 134 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Ab initio molecular orbital theory for excited states by : James B. Foresman
Download or read book Ab initio molecular orbital theory for excited states written by James B. Foresman and published by . This book was released on 1991 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis An Approximate Ab Initio Molecular Orbital Theory by : Phillip Wayne Pilkington
Download or read book An Approximate Ab Initio Molecular Orbital Theory written by Phillip Wayne Pilkington and published by . This book was released on 1971 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Developmental Ab Initio Molecular Orbital Theory by : Edward S. Blurock
Download or read book Developmental Ab Initio Molecular Orbital Theory written by Edward S. Blurock and published by . This book was released on 1984 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :Piet W.N.M. van Leeuwen Publisher :Springer Science & Business Media ISBN 13 :9401104751 Total Pages :219 pages Book Rating :4.4/5 (11 download)
Book Synopsis Theoretical Aspects of Homogeneous Catalysis by : Piet W.N.M. van Leeuwen
Download or read book Theoretical Aspects of Homogeneous Catalysis written by Piet W.N.M. van Leeuwen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 219 pages. Available in PDF, EPUB and Kindle. Book excerpt: This publication is the first to present the quantitative application of quantum chemistry to organometallic reactions. Great progress has been made in recent years in the calculation of transition states of organometallic conversions in both homo and heterogeneous catalysis. This volume, which contains seven contributions by leading scientists, deals with key reactions of homogeneous catalysis including oxidative addition, migratory insertions, 2+2 additions, the Wacker reaction, and epoxidation. The book provides experimental chemists with an up-to-date overview of the state of the art in this field, and will stimulate an adjustment of views previously based on semiempirical calculations. For researchers and advanced graduate students whose work involves organometallics and catalysis.
Book Synopsis Developmental and Applied Ab Initio Molecular Orbital Theory by : Beverly Ann Levi
Download or read book Developmental and Applied Ab Initio Molecular Orbital Theory written by Beverly Ann Levi and published by . This book was released on 1979 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Introduction to Elementary Molecular Orbital Theory and to Semiempirical Methods by : G.H. Wagniere
Download or read book Introduction to Elementary Molecular Orbital Theory and to Semiempirical Methods written by G.H. Wagniere and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 114 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Applications of Ab Initio Molecular Orbital Theory to Large Organic Molecules by : Rosalie C. Peck
Download or read book Applications of Ab Initio Molecular Orbital Theory to Large Organic Molecules written by Rosalie C. Peck and published by . This book was released on 1990 with total page 188 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Valence Bond Methods by : Gordon A. Gallup
Download or read book Valence Bond Methods written by Gordon A. Gallup and published by Cambridge University Press. This book was released on 2002-07-11 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt: Publisher Description
Book Synopsis Ab Initio Molecular Orbital Calculations for Chemists by : William Graham Richards
Download or read book Ab Initio Molecular Orbital Calculations for Chemists written by William Graham Richards and published by . This book was released on 1985 with total page 116 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Ab initio Molecular Orbital Calculations for Chemists by : William Graham Richards
Download or read book Ab initio Molecular Orbital Calculations for Chemists written by William Graham Richards and published by . This book was released on 1983 with total page 116 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method by : Einar Lindholm
Download or read book Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method written by Einar Lindholm and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 301 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis A Study of Hydrogen-bonded Complexes Using Ab Initio Molecular Orbital Theory by : Larry A. Curtiss
Download or read book A Study of Hydrogen-bonded Complexes Using Ab Initio Molecular Orbital Theory written by Larry A. Curtiss and published by . This book was released on 1973 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Ab Initio Molecular Orbital Calculations for Chemists by : William Graham Richards
Download or read book Ab Initio Molecular Orbital Calculations for Chemists written by William Graham Richards and published by . This book was released on 1970 with total page 102 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Applications of Electronic Structure Theory by : Henry Schaefer
Download or read book Applications of Electronic Structure Theory written by Henry Schaefer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of ab initio is the notion that approximate solutions molecules. Implicit in the term of Schrodinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In a sense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those developing new theoretical and computational methods and models. Henry F. Schaefer vii Contents Contents of Volume 3 xv Chapter 1. A Priori Geometry Predictions 1. A. Pople 1. Introduction . . . . . . . . . . . . . . . . . . . 1 2. Equilibrium Geometries by Hartree-Fock Theory 2 2. 1. Restricted and Unrestricted Hartree-Fock Theories 2 2. 2. Basis Sets for Hartree-Fock Studies . . . . . 4 2. 3. Hartree-Fock Structures for Small Molecules . 6 2. 4. Hartree-Fock Structures for Larger Molecules 12 3. Equilibrium Geometries with Correlation . . 18 4. Predictive Structures for Radicals and Cations 20 5. Conclusions 23 References 24 Chapter 2. Barriers to Rotation and Inversion Philip W. Payne and Leland C.
