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Author : Ferdinand Gerhard Wiechmann
Publisher : Unknown
Page : 320 pages
File Size : 40,5 Mb
Release : 1895
Category : Chemistry, Physical and theoretical
ISBN : COLUMBIA:CU50504916
Author : Ferdinand G. Wiechmann
Publisher : Unknown
Page : 248 pages
File Size : 50,5 Mb
Release : 2019-12-11
Category : Electronic
ISBN : 333788296X
Author : Ferdinand G. Wiechmann
Publisher : Forgotten Books
Page : 244 pages
File Size : 55,6 Mb
Release : 2017-11-26
Category : Science
ISBN : 0331974169
Excerpt from Lecture-Notes on Theoretical Chemistry The study of theoretical chemistry has not, in general, met with that recognition and appreciation which is warranted by the interest and importance attaching to this branch of chemical science. Seeking. For an explanation, it appears that to many this study presents considerable difficulty, on account of the num ber and variety of themes - frequently exhibiting no organic connection-to which the attention of the student is invited. About the Publisher Forgotten Books publishes hundreds of thousands of rare and classic books. Find more at www.forgottenbooks.com This book is a reproduction of an important historical work. Forgotten Books uses state-of-the-art technology to digitally reconstruct the work, preserving the original format whilst repairing imperfections present in the aged copy. In rare cases, an imperfection in the original, such as a blemish or missing page, may be replicated in our edition. We do, however, repair the vast majority of imperfections successfully; any imperfections that remain are intentionally left to preserve the state of such historical works.
Author : Ferdinand Gerhard 1858-1919 Wiechmann
Publisher : Wentworth Press
Page : 250 pages
File Size : 54,5 Mb
Release : 2016-08-29
Category : History
ISBN : 1374197483
This work has been selected by scholars as being culturally important, and is part of the knowledge base of civilization as we know it. This work was reproduced from the original artifact, and remains as true to the original work as possible. Therefore, you will see the original copyright references, library stamps (as most of these works have been housed in our most important libraries around the world), and other notations in the work. This work is in the public domain in the United States of America, and possibly other nations. Within the United States, you may freely copy and distribute this work, as no entity (individual or corporate) has a copyright on the body of the work. As a reproduction of a historical artifact, this work may contain missing or blurred pages, poor pictures, errant marks, etc. Scholars believe, and we concur, that this work is important enough to be preserved, reproduced, and made generally available to the public. We appreciate your support of the preservation process, and thank you for being an important part of keeping this knowledge alive and relevant.
Author : Ferdinand Gerhard Wiechmann
Publisher : Unknown
Page : 254 pages
File Size : 44,7 Mb
Release : 1893
Category : Chemistry, Physical and theoretical
ISBN : HARVARD:HNYKIK
Author : Björn O. Roos
Publisher : Springer Science & Business Media
Page : 417 pages
File Size : 51,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642581502
"Quantum Chemistry" is the course material of a European Summer School in Quantum Chemistry, organized by Bj|rn O. Roos. It consists of lectures by outstanding scientists who participate in the education of students and young scientists. The book has a wider appeal as additional reading for University courses. Contents: P.-A. Malmquist: Mathematical Tools in Quantum Chemistry J. Olsen: The Method of Second Quantization P.R. Taylor: Molecular Symmetry and Quantum Chemistry B.O. Roos: The Multiconfigurational (MC) Self-Consistent Field (SCF) Theory P.E.M. Siegbahn: The Configuration Interaction Method T. Helgaker: Optimization of Minima and Saddle Points P.R. Taylor: Accurate Calculations and Calibration U. Wahlgren: Effective Core Potential Method
Author : Björn O. Roos
Publisher : Springer Science & Business Media
Page : 342 pages
File Size : 43,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642578908
The first volume of Lecture Notes in Quantum Chemistry (Lecture Notes in Chemistry 58, Springer Verlag, Berlin 1992) contained a compilation of selected lectures given at the two first European Summer Schools in Quantum Chemistry (ESQC), held in southern Sweden in August 1989 and 1991, respectively. The notes were written by the teachers at the school and covered a large range of topics in ab initio quantum chemistry. After the third summer school (held in 1993) it was decided to put together a second volume with additional material. Important lecture material was excluded in the first volume and has now been added. Such added topics are: integrals and integral derivatives, SCF theory, coupled-cluster theory, relativity in quantum chemistry, and density functional theory. One chapter in the present volume contains the exercise material used at the summer school and in addition solutions to all the exercises. It is the hope of the authors that the two volumes will find good use in the scientific community as textbooks for students, who are interested in learn ing more about modern methodology in molecular quantum chemistry. The books will be used as teaching material in the European Summer Schools in Quantum Chemistry, which are presently planned. Lund in July 1994 Bjorn Roos NOTES ON HARTREE-FOCK THEORY AND RELATED TOPICS JanAlmlof Department of Chemistry University of Minnesota Minneapolis, MN 55455. USA Contents: 1 • Introduction. 2 . The Born-Oppenheimer Approximation. 3. Determinant Wavefunctions and the Pauli Principle. 4. Expectation Values With a Determinant Wavefunction.
Author : H. Primas
Publisher : Springer Science & Business Media
Page : 468 pages
File Size : 44,6 Mb
Release : 2013-11-11
Category : Science
ISBN : 9783662113141
The purpose of this book is to provide a deeper insight into the modern theories of molecular matter. It incorporates the most important developments which have taken place during the last decades and reflects the modern trend to abstraction. At the present state of the art we have acquired a fairly good knowledge of "how to. compute" small molecules us ing the methods of quantum chemistry. Yet, in spite of many statements to the contrary and many superficial discussions, the theoretical basis of chemistry and biology is not safely in our hands. It is all but impossible to summarize the modern developments of the theory of matter in nontechnical language. But I hope that I can give some feeling for the problems, the intellectual excitements and the wor ries of some theoreticians. I know very well that such an enterprise is a dangerous adventure and that one says that a clever scientist should take care of his reputation by barricading himself behind the safe wall of his speciality. This volume is not meant to be a textbook; in many respects it has complementary goals. For good and bad reasons, most textbooks ignore the historical and philosophical aspects and go ahead on the basis of crude simplifications; many even lie like the devil and do not shrink from naive indoctrination. Some sections of this book can be read as commentaries on our standard texts, they are intended to stir the waters with controversy.
Author : Christopher J. Cramer
Publisher : John Wiley & Sons
Page : 624 pages
File Size : 40,7 Mb
Release : 2013-04-29
Category : Science
ISBN : 9781118712276
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
Author : Eva Perlt
Publisher : Springer Nature
Page : 255 pages
File Size : 52,7 Mb
Release : 2021-05-06
Category : Science
ISBN : 9783030672621
This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.
Author : Björn O. Roos
Publisher : Springer Verlag
Page : 340 pages
File Size : 44,9 Mb
Release : 1994-01-01
Category : Science
ISBN : 0387586202
Author : Viktor Gutmann,Gerhard Resch
Publisher : World Scientific
Page : 258 pages
File Size : 43,6 Mb
Release : 1995
Category : Science
ISBN : 9810222580
This book emphasises those features in solution chemistry which are difficult to measure, but essential for the understanding of both the qualitative and the quantitative aspects. Attention is paid to the mutual influences between solute and solvent, even at extremely small concentrations of the former. The described extension of the molecular concept leads to a broad view ? not by a change in paradigm ? but by finding the rules for the organizations both at the molecular and the supermolecular level of liquid and solid solutions.
Author : U. Kaldor,Stephen Wilson
Publisher : Springer Science & Business Media
Page : 580 pages
File Size : 42,9 Mb
Release : 2013-06-29
Category : Science
ISBN : 9789401701051
Quantum mechanics provides the fundamental theoretical apparatus for describing the structure and properties of atoms and molecules in terms of the behaviour of their fundamental components, electrons and nudeL For heavy atoms and molecules containing them, the electrons can move at speeds which represent a substantial fraction of the speed of light, and thus relativity must be taken into account. Relativistic quantum mechanics therefore provides the basic formalism for calculating the properties of heavy-atom systems. The purpose of this book is to provide a detailed description of the application of relativistic quantum mechanics to the many-body prob lem in the theoretical chemistry and physics of heavy and superheavy elements. Recent years have witnessed a continued and growing interest in relativistic quantum chemical methods and the associated computa tional algorithms which facilitate their application. This interest is fu elled by the need to develop robust, yet efficient theoretical approaches, together with efficient algorithms, which can be applied to atoms in the lower part of the Periodic Table and, more particularly, molecules and molecular entities containing such atoms. Such relativistic theories and computational algorithms are an essential ingredient for the description of heavy element chemistry, becoming even more important in the case of superheavy elements. They are destined to become an indispensable tool in the quantum chemist's armoury. Indeed, since relativity influences the structure of every atom in the Periodic Table, relativistic molecular structure methods may replace in many applications the non-relativistic techniques widely used in contemporary research.
Author : Edward Timoshenko
Publisher : Edward Timoshenko
Page : 32 pages
File Size : 42,8 Mb
Release : 2021-05-06
Category : Computers
ISBN : 9798749716511
We describe the important role of the in-silico methods in modern Chemistry and Physics of complex systems and overview the major techniques. The Born-Oppenheimer approximation for electronic configurations is introduced. Classical treatment of the motion of nuclei is then considered. Potential energy surfaces, force fields, geometry optimization and energy minimisation methods are discussed. The Newton’s equations of motion and their numerical integration methods are presented with the Euler and Verlet algorithms. Calculation of various observable averages is considered in Molecular Dynamics techniques in the NVE, NVT and NPT ensembles. Brownian stochastic Dynamics and the use of random numbers generators are introduced. Equilibrium simulations based on the Monte Carlo importance sampling methods and the Metropolis algorithm are discussed. The variational approach for the Schrödinger equation and various modern Quantum Chemistry methods for the electronic configurations of atomic and molecular systems are reviewed.
Author : Charles M. Quinn
Publisher : Elsevier
Page : 237 pages
File Size : 40,8 Mb
Release : 2002-02-28
Category : Science
ISBN : 9780080488530
Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations. This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.