[PDF] Download: quantum chemistry eBook

Author: Attila Szabo
Publisher: Courier Corporation
ISBN: 0486134598
Size: 76.36 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : un
Pages : 480
View: 6182

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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.

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Author: Donald A. McQuarrie
Publisher: University Science Books
ISBN: 9781891389504
Size: 35.19 MB
Format: PDF, ePub
Category : Science
Languages : un
Pages : 690
View: 1751

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The biggest change in the years since the first edition is the proliferation of computational chemistry programs that calculate molecular properties. McQuarrie presents step-by-step SCF calculations of a helium atom and a hydrogen molecule, in addition to including the Hartree-Fock method and post-Hartree-Fock methods.

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Author: Frank L. Pilar
Publisher: Courier Corporation
ISBN: 9780486414645
Size: 64.53 MB
Format: PDF, Docs
Category : Science
Languages : un
Pages : 599
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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.

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Author: Lucjan Piela
Publisher: Elsevier
ISBN: 9780080466767
Size: 69.94 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : un
Pages : 1120
View: 309

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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

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Author: A K Chandra
Publisher: Tata McGraw-Hill Education
ISBN: 9780074620540
Size: 40.54 MB
Format: PDF, ePub
Category : Quantum chemistry
Languages : un
Pages : 390
View: 878

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Author: V.P. Gupta
Publisher: Academic Press
ISBN: 0128035013
Size: 50.22 MB
Format: PDF, Docs
Category : Science
Languages : un
Pages : 478
View: 5621

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Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. Simplified mathematical content and derivations for reader understanding Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) Accessible level for students and researchers interested in the use of quantum chemistry tools

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Author: Vladimir Isaakovich Minkin
Publisher: Springer Verlag
ISBN:
Size: 75.57 MB
Format: PDF
Category : Science
Languages : un
Pages : 270
View: 5418

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This textbook on the application of ab initio and semiempirical techniques for the analysis of organic reaction mechanisms was written for chemistry undergraduates. The material is presented according to the mechanistic types: nucleophilic and electrophilic substitution, addition reactions, radical, pericyclic, proton and electron transfer reactions. Orbital and electrostatic models are used for structural correlations of interacting molecular systems along the reaction paths. Particular attention is focused on the characteristics of the transition state. The text combines phenomenology with the basic theoretical principles needed to understand and predict chemical reactivity.

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Author: Alberto Otero de la Roza
Publisher: Elsevier
ISBN: 0128098368
Size: 52.21 MB
Format: PDF, ePub, Mobi
Category : Science
Languages : un
Pages : 476
View: 6943

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Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications. The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques. Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques. Summarizes the state-of-the-art in the computational intermolecular interactions field in a comprehensive work Introduces students and researchers from related fields to the topic of computational non-covalent interactions, providing a single unified source of information Presents the theoretical foundations of current quantum mechanical methods alongside a collection of examples on how they can be applied to solve practical problems

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Author: R.K. Prasad
Publisher: New Age International
ISBN: 9788122412642
Size: 58.12 MB
Format: PDF, ePub, Mobi
Category :
Languages : un
Pages : 572
View: 1816

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Author: J. E. House
Publisher: Academic Press
ISBN: 9780123567710
Size: 34.87 MB
Format: PDF, Docs
Category : Science
Languages : un
Pages : 291
View: 6572

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This is a self-contained student-friendly introduction to the key concepts of quantum chemistry. The math is developed as needed and motivated by the concepts themselves. (Midwest).

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Author: Linus Pauling
Publisher:
ISBN: 9783527253920
Size: 73.61 MB
Format: PDF, ePub
Category : Chemistry
Languages : en
Pages : 843
View: 2939

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Author: Björn O. Roos
Publisher: Springer Science & Business Media
ISBN: 3642581501
Size: 79.63 MB
Format: PDF, ePub
Category : Science
Languages : un
Pages : 424
View: 6304

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"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

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Author: Hermann Haken
Publisher: Springer-Verlag
ISBN: 3662088320
Size: 72.61 MB
Format: PDF, Docs
Category : Science
Languages : de
Pages : 416
View: 5945

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Dieses Lehrbuch wendet sich an Studenten der Physik, der Physikalischen Chemie und der Theoretischen Chemie. Aufbauend auf Grundkenntnissen der Atom- und Quantenphysik vemitteln die Autoren den Stoff, der zum Grundwissen eines jeden Physikstudenten gehört. Für den Studenten der Chemie bedeuten die in diesem Buch vorgestellten Konzepte das theoretische Grundgerüst für sein Fachgebiet. Dieses Gerüst befähigt ihn, den ungeheuren Erfahrungsschatz der Chemie auf wenige Prinzipien, nämlich die der Quantentheorie, zurückzuführen. Zwei untrennbar miteinander verknüpfte Themenbereiche werden behandelt: die chemische Bindung und die physikalischen Eigenschaften der Moleküle. Erstmals behandelt ein Lehrbuch die Molekülphysik und Quantenchemie in dieser Kombination mit der Zielsetzung, das Grundlegende und Typische herauszuarbeiten, und so dem Studenten einen Überblick über dieses so wichtige und reizvolle Gebiet zu vermitteln. Darüber hinaus vermittelt das Buch Ausblicke auf neue Entwicklungen, etwa die Erforschung der Photosynthese, die Physik supramolekularer Funktionseinheiten und die molekulare Mikroelektronik.

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Author: John P. Lowe
Publisher: Elsevier
ISBN: 0080470785
Size: 25.29 MB
Format: PDF
Category : Science
Languages : un
Pages : 728
View: 3744

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Lowe's new edition assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry. It can serve as a primary text in quantum chemistry courses, and enables students and researchers to comprehend the current literature. This third edition has been thoroughly updated and includes numerous new exercises to facilitate self-study and solutions to selected exercises. Assumes little initial mathematical or physical sophistication, developing insights and abilities in the context of actual problems Provides thorough treatment of the simple systems basic to this subject Emphasizes UNDERSTANDING of the techniques and results of modern quantum chemistry Treats MO theory from simple Huckel through ab intio methods in current use Develops perturbation theory through the topics of orbital interaction as well as spectroscopic selection rules Presents group theory in a context of MO applications Includes qualitative MO theory of molecular structure, Walsh rules, Woodward-Hoffmann rules, frontier orbitals, and organic reactions Develops MO theory of periodic systems, with applications to organic polymers.

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