Ab initio molecular orbital theory for excited states
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
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Ab Initio Molecular Orbital Theory For Excited States PDF full book. Access full book title Ab Initio Molecular Orbital Theory For Excited States.
Author | : James B. Foresman |
Publisher | : |
Total Pages | : 0 |
Release | : 1991 |
Genre | : |
ISBN | : |
Author | : William Graham Richards |
Publisher | : Oxford University Press, USA |
Total Pages | : 134 |
Release | : 1983 |
Genre | : Language Arts & Disciplines |
ISBN | : |
Author | : G.H. Wagniere |
Publisher | : Springer Science & Business Media |
Total Pages | : 114 |
Release | : 2012-12-06 |
Genre | : 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 |
Total Pages | : 572 |
Release | : 1986-03-24 |
Genre | : 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 | : Henry F. Schaefer III |
Publisher | : Courier Corporation |
Total Pages | : 180 |
Release | : 2012-11-14 |
Genre | : Science |
ISBN | : 0486151417 |
For each of 150 landmark papers in ab initio molecular electronic structure methods, the author provides a lucid commentary that focuses on methodology, rather than particular chemical problems. 1984 edition.
Author | : G. Del Re |
Publisher | : Springer Science & Business Media |
Total Pages | : 188 |
Release | : 2012-12-06 |
Genre | : Science |
ISBN | : 3642931340 |
Author | : Einar Lindholm |
Publisher | : Springer Science & Business Media |
Total Pages | : 301 |
Release | : 2012-12-06 |
Genre | : Science |
ISBN | : 3642455956 |
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.
Author | : D. R. Yarkony |
Publisher | : World Scientific |
Total Pages | : 785 |
Release | : 1995 |
Genre | : Science |
ISBN | : 9812832114 |
Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Author | : Manabu Oumi |
Publisher | : |
Total Pages | : 256 |
Release | : 1998 |
Genre | : |
ISBN | : |
Author | : Hiroki Nakamura |
Publisher | : World Scientific |
Total Pages | : 515 |
Release | : 2012 |
Genre | : Science |
ISBN | : 9814329789 |
Nonadiabatic transition is a highly multidisciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology, such as molecular dynamics, energy relaxation, chemical reaction, and electron and proton transfer. Control of molecular processes by laser fields is also an example of time-dependent nonadiabatic transition. In this new edition, the original chapters are updated to facilitate enhanced understanding of the concept and applications. Three new chapters OCo comprehension of nonadiabatic chemical dynamics, control of chemical dynamics, and manifestation of molecular functions OCo are also added.