Developmental Ab Initio Molecular Orbital Theory
Author : Edward S. Blurock
Publisher :
Page : 458 pages
File Size : 11,68 MB
Release : 1984
Category :
ISBN :
Author : Edward S. Blurock
Publisher :
Page : 458 pages
File Size : 11,68 MB
Release : 1984
Category :
ISBN :
Author : Beverly Ann Levi
Publisher :
Page : 464 pages
File Size : 42,73 MB
Release : 1979
Category : Hartree-Fock approximation
ISBN :
Author : G.H. Wagniere
Publisher : Springer Science & Business Media
Page : 114 pages
File Size : 37,67 MB
Release : 2012-12-06
Category : Science
ISBN : 3642930506
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 : Warren J. Hehre
Publisher : Wiley-Interscience
Page : 572 pages
File Size : 10,5 MB
Release : 1986-03-24
Category : Science
ISBN :
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 : James B. Foresman
Publisher :
Page : 0 pages
File Size : 13,98 MB
Release : 1991
Category :
ISBN :
Author : Phillip Wayne Pilkington
Publisher :
Page : 392 pages
File Size : 45,15 MB
Release : 1971
Category : Molecular orbitals
ISBN :
Author : William Graham Richards
Publisher : Oxford University Press, USA
Page : 134 pages
File Size : 42,57 MB
Release : 1983
Category : Language Arts & Disciplines
ISBN :
Author : Anne-Marie Sapse
Publisher : Oxford University Press
Page : 248 pages
File Size : 25,68 MB
Release : 1998-11-12
Category : Medical
ISBN : 0195356845
Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab initio, semi-empirical, and density functionals, as well as to one of the main families of computer programs, the Gaussian series. The second part then describes current research which applies quantum chemistry methods to such biological systems as amino acids, peptides, and anti-cancer drugs. Throughout the authors seek to encourage biochemists to discover aspects of their own research which might benefit from computational work. They also show that the methods are accessible to researchers from a wide range of mathematical backgrounds. Combining concise introductions with practical advice, this volume will be an invaluable tool for research on biological systems.
Author : Rosalie C. Peck
Publisher :
Page : 188 pages
File Size : 50,97 MB
Release : 1990
Category : Pharmaceutical chemistry
ISBN :
Author : William Graham Richards
Publisher :
Page : 102 pages
File Size : 38,95 MB
Release : 1970
Category : Molecular orbitals
ISBN :