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.

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.

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.

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

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.

This important book collects together stateOCoofOCotheOCoart reviews of diverse topics covering almost all the major areas of modern quantum chemistry. The current focus in the discipline of chemistry OCo synthesis, structure, reactivity and dynamics OCo is mainly on control . A variety of essential computational tools at the disposal of chemists have emerged from recent studies in quantum chemistry. The acceptance and application of these tools in the interfacial disciplines of the life and physical sciences continue to grow. The new era of modern quantum chemistry throws up promising potentialities for further research. Reviews of Modern Quantum Chemistry is a joint endeavor, in which renowned scientists from leading universities and research laboratories spanning 22 countries present 59 inOCodepth reviews. Along with a personal introduction written by Professor Walter Kohn, Nobel laureate (Chemistry, 1998), the articles celebrate the scientific contributions of Professor Robert G Parr on the occasion of his 80th birthday. List of Contributors: W Kohn, M Levy, R Pariser, B R Judd, E Lo, B N Plakhutin, A Savin, P Politzer, P Lane, J S Murray, A J Thakkar, S R Gadre, R F Nalewajski, K Jug, M Randic, G Del Re, U Kaldor, E Eliav, A Landau, M Ehara, M Ishida, K Toyota, H Nakatsuji, G Maroulis, A M Mebel, S Mahapatra, R CarbOCoDorca, u Nagy, I A Howard, N H March, SOCoB Liu, R G Pearson, N Watanabe, S TenOCono, S Iwata, Y Udagawa, E Valderrama, X Fradera, I Silanes, J M Ugalde, R J Boyd, E V Ludea, V V Karasiev, L Massa, T Tsuneda, K Hirao, J-M Tao, J P Perdew, O V Gritsenko, M Grning, E J Baerends, F Aparicio, J Garza, A Cedillo, M Galvin, R Vargas, E Engel, A HAck, R N Schmid, R M Dreizler, J Poater, M Sola, M Duran, J Robles, X Fradera, P K Chattaraj, A Poddar, B Maiti, A Cedillo, S Guti(r)rrezOCoOliva, P Jaque, A ToroOCoLabb(r), H Chermette, P Boulet, S Portmann, P Fuentealba, R Contreras, P Geerlings, F De Proft, R Balawender, D P Chong, A Vela, G Merino, F Kootstra, P L de Boeij, R van Leeuwen, J G Snijders, N T Maitra, K Burke, H Appel, E K U Gross, M K Harbola, H F Hameka, C A Daul, I Ciofini, A Bencini, S K Ghosh, A Tachibana, J M CabreraOCoTrujillo, F Tenorio, O Mayorga, M Cases, V Kumar, Y Kawazoe, A M KAster, P Calaminici, Z Gmez, U Reveles, J A Alonso, L M Molina, M J Lpez, F Dugue, A Maanes, C A Fahlstrom, J A Nichols, D A Dixon, P A Derosa, A G Zacarias, J M Seminario, D G Kanhere, A Vichare, S A Blundell, ZOCoY Lu, HOCoY Liu, M Elstner, WOCoT Yang, J Muoz, X Fradera, M Orozco, F J Luque, P Tarakeshwar, H M Lee, K S Kim, M Valiev, E J Bylaska, A Gramada, J H Weare, J Brickmann, M Keil, T E Exner, M Hoffmann & J Rychlewski. Contents: Volume I: Applications of the Automorphisms of SO(8) to the Atomic f Shell (B R Judd & E Lo); Probability Distributions and Valence Shells in Atoms (A Savin); Information Theoretical Approaches to Quantum Chemistry (S R Gadre); Quantum Chemical Justification for Clar''s Valence Structures (M Randic); Functional Expansion Approach in Density Functional Theory (S-B Liu); Normconserving Pseudopotentials for the Exact Exchange Functional (E Engel et al.); Volume II: Chemical Reactivity and Dynamics within a Density-based Quantum Mechanical Framework (P K Chattaraj et al.); Fukui Functions and Local Softness (H Chermette et al.); The Nuclear Fukui Function (P Geerlings et al.); Causality in Time-Dependent Density-Functional Theory (M K Harbola); Theoretical Studies of Molecular Magnetism (H F Hameka); Melting in Finite-Sized Systems (D G Kanhere et al.); Density Functional Theory (DFT) and Drug Design (M Hoffmann & J Rychlewski); and other papers. Readership: Researchers and academics in computational, physical, fullerene, industrial, polymer, solid state and theoretical/quantum chemistry; nanoscience, superconductivity & magnetic materials, surface science; atomic, computational and condensed matter physics; and thermodynamics."

Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.

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.

Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom, many-electron atoms, and principles of quantum mechanics. It then provides thorough treatments of variation and perturbation methods, group theory, ab initio theory, Huckel and extended Huckel methods, qualitative MO theory, and MO theory of periodic systems. Chapters are completed with exercises to facilitate self-study. Solutions to selected exercises are included. - Assumes little mathematical or physical sophistication - Emphasizes understanding of the techniques and results of quantum chemistry - Includes improved coverage of time-dependent phenomena, term symbols, and molecular rotation and vibration - Provides a new chapter on molecular orbital theory of periodic systems - Features new exercise sets with solutions - Includes a helpful new appendix that compiles angular momentum rules from operator algebra