Quantum Chemistry
Author | : Donald A Mcquarrie |
Publisher | : |
Total Pages | : |
Release | : 2007-01-01 |
Genre | : |
ISBN | : 9788176494236 |
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Author | : Donald A Mcquarrie |
Publisher | : |
Total Pages | : |
Release | : 2007-01-01 |
Genre | : |
ISBN | : 9788176494236 |
Author | : Attila Szabo |
Publisher | : Courier Corporation |
Total Pages | : 484 |
Release | : 2012-06-08 |
Genre | : Science |
ISBN | : 0486134598 |
This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Author | : David B. Cook |
Publisher | : Courier Corporation |
Total Pages | : 852 |
Release | : 2005-08-02 |
Genre | : Science |
ISBN | : 0486443078 |
This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.
Author | : Lucjan Piela |
Publisher | : Elsevier |
Total Pages | : 1122 |
Release | : 2006-11-28 |
Genre | : Science |
ISBN | : 0080466761 |
Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet. * Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics
Author | : Ajit Thakkar |
Publisher | : Iop Concise Physics |
Total Pages | : 135 |
Release | : 2017-10-03 |
Genre | : |
ISBN | : 9781643278650 |
This book provides non-specialists with a basic understanding ofthe underlying concepts of quantum chemistry. It is both a text for second or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely user spectroscopic measurements and electronic structure computations in their work. The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference. The keystone is laid in the first two chapters which deal with molecular symmetry and the postulates of quantum mechanics, respectively. Symmetry is woven through the narrative of the next three chapters dealing with simple models of translational, rotational, and vibrational motion that underlie molecular spectroscopy and statistical thermodynamics. The next two chapters deal with the electronic structure of the hydrogen atom and hydrogen molecule ion, respectively. Having been armed with a basic knowledge of these prototypical systems, the reader is ready to learn, in the next chapter, the fundamental ideas used to deal with the complexities of many-electron atoms and molecules. These somewhat abstract ideas are illustrated with the venerable Huckel model of planar hydrocarbons in the penultimate chapter. The book concludes with an explanation of the bare minimum of technical choices that must be made to do meaningful electronic structure computations using quantum chemistry software packages.
Author | : George C. Schatz |
Publisher | : Courier Corporation |
Total Pages | : 386 |
Release | : 2012-04-30 |
Genre | : Science |
ISBN | : 0486136728 |
Advanced graduate-level text looks at symmetry, rotations, and angular momentum addition; occupation number representations; and scattering theory. Uses concepts to develop basic theories of chemical reaction rates. Problems and answers.
Author | : Linus Pauling |
Publisher | : Courier Corporation |
Total Pages | : 500 |
Release | : 2012-06-08 |
Genre | : Science |
ISBN | : 0486134938 |
Classic undergraduate text explores wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle, and the structure of simple and complex molecules. Numerous tables and figures.
Author | : Joseph J W McDouall |
Publisher | : Royal Society of Chemistry |
Total Pages | : 252 |
Release | : 2015-11-09 |
Genre | : Science |
ISBN | : 1782625860 |
Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.
Author | : Frank L. Pilar |
Publisher | : Courier Corporation |
Total Pages | : 646 |
Release | : 2001-01-01 |
Genre | : Science |
ISBN | : 9780486414645 |
Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.
Author | : Takao Tsuneda |
Publisher | : Springer Science & Business Media |
Total Pages | : 207 |
Release | : 2014-02-18 |
Genre | : Science |
ISBN | : 4431548254 |
In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in quantum chemistry calculations. However, thus far, there has been no book on the fundamentals of DFT that uses the terminology and methodology of quantum chemistry, which is familiar to many chemists, including experimentalists. This book first reviews the basic concepts and historical background of quantum chemistry and then explains those of DFT, showing how the latter fits into the bigger picture. Recent interesting topics of DFT in chemistry are also targeted. In particular, the physical meanings of state-of-the-art exchange-correlation functionals and their corrections are described in detail. Owing to its unconventionality, this book is certain to be of great interest not only to chemists but also to solid state physicists.