Ab Initio Molecular Orbital Theory PDF Download
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Author | : Warren J. Hehre |
Publisher | : Wiley-Interscience |
Total Pages | : 572 |
Release | : 1986-03-24 |
Genre | : Science |
ISBN | : |
Download AB INITIO Molecular Orbital Theory Book in PDF, ePub and Kindle
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.
Author | : Gordon A. Gallup |
Publisher | : Cambridge University Press |
Total Pages | : 258 |
Release | : 2002-07-11 |
Genre | : Science |
ISBN | : 0521803926 |
Download Valence Bond Methods Book in PDF, ePub and Kindle
Publisher Description
Author | : Michelle Miller Francl |
Publisher | : |
Total Pages | : 482 |
Release | : 1983 |
Genre | : |
ISBN | : |
Download Applications of Ab Initio Molecular Orbital Theory Book in PDF, ePub and Kindle
Author | : Piet W.N.M. van Leeuwen |
Publisher | : Springer Science & Business Media |
Total Pages | : 219 |
Release | : 2012-12-06 |
Genre | : Science |
ISBN | : 9401104751 |
Download Theoretical Aspects of Homogeneous Catalysis Book in PDF, ePub and Kindle
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.
Author | : James B. Foresman |
Publisher | : |
Total Pages | : 0 |
Release | : 1991 |
Genre | : |
ISBN | : |
Download Ab initio molecular orbital theory for excited states Book in PDF, ePub and Kindle
Author | : G.H. Wagniere |
Publisher | : Springer Science & Business Media |
Total Pages | : 114 |
Release | : 2012-12-06 |
Genre | : Science |
ISBN | : 3642930506 |
Download Introduction to Elementary Molecular Orbital Theory and to Semiempirical Methods Book in PDF, ePub and Kindle
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.
Author | : Phillip Wayne Pilkington |
Publisher | : |
Total Pages | : 392 |
Release | : 1971 |
Genre | : Molecular orbitals |
ISBN | : |
Download An Approximate Ab Initio Molecular Orbital Theory Book in PDF, ePub and Kindle
Author | : William Graham Richards |
Publisher | : Oxford University Press, USA |
Total Pages | : 134 |
Release | : 1983 |
Genre | : Language Arts & Disciplines |
ISBN | : |
Download Ab Initio Molecular Orbital Calculations for Chemists Book in PDF, ePub and Kindle
Author | : Edward S. Blurock |
Publisher | : |
Total Pages | : 458 |
Release | : 1984 |
Genre | : |
ISBN | : |
Download Developmental Ab Initio Molecular Orbital Theory Book in PDF, ePub and Kindle
Author | : Beverly Ann Levi |
Publisher | : |
Total Pages | : 464 |
Release | : 1979 |
Genre | : Hartree-Fock approximation |
ISBN | : |
Download Developmental and Applied Ab Initio Molecular Orbital Theory Book in PDF, ePub and Kindle