Quantum chemistry :a concise introduction for students of physics, chemistry, biochemistry and materials science /

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"Version: 20170901"--Title page verso."A Morgan & Claypool publication as part of IOP Concise Physics"--Title page verso.Includes bibliographical references.Preface to the 2nd edition -- 1. Molecular symmetry -- 1.1. Symmetry operations and elements -- 1.2. Classification of molecular symmetry -- 1.3. Implications of symmetry2. Basic quantum mechanics -- 2.1. Wave functions specify a system's state -- 2.2. Operators represent observables -- 2.3. Schr?odinger's equation -- 2.4. Measured and average values3. Translation and vibration -- 3.1. A particle in a wire -- 3.2. A harmonic oscillator4. Symmetry and degeneracy -- 4.1. A particle in a rectangular plate -- 4.2. Symmetry leads to degeneracy -- 4.3. Probabilities in degenerate states -- 4.4. Are degenerate wave functions unique? -- 4.5. Symmetry of wave functions5. Rotational motion -- 5.1. A particle on a ring -- 5.2. A particle on a sphere -- 5.3. The rigid rotor mode6. The hydrogen atom -- 6.1. The Born-Oppenheimer approximation -- 6.2. The electronic Hamiltonian -- 6.3. The hydrogen atom -- 6.4. Hydrogen-like ions7. A one-electron molecule : + H2 -- 7.1. The LCAO model -- 7.2. LCAO potential energy curves -- 7.3. The variation method -- 7.4. Beyond the LCAO model -- 7.5. Force constant and dissociation energy -- 7.6. Excited states8. Many-electron systems -- 8.1. The helium atom -- 8.2. Spin and the Pauli postulate -- 8.3. Electron densities -- 8.4. The Hartree-Fock model -- 8.5. Atoms -- 8.6. Diatomic molecules -- 8.7. The Kohn-Sham model9. Qualitative MO theory -- 9.1. The H?uckel model -- 9.2. Cumulenes -- 9.3. Annulenes -- 9.4. Other planar conjugated hydrocarbons -- 9.5. Charges, bond orders, and reactivity -- 9.6. The H?uckel model is not quantitative10. Computational chemistry -- 10.1. Everyone does computations now -- 10.2. Practical calculations -- 10.3. Ab initio post-Hartree-Fock methods -- 10.4 KS-DFT calculations -- 10.5. Selecting a basis setAppendices. A. Reference material -- B. Problem hints and solutions -- C. Solving matrix Hartree-Fock equations.This book provides non-specialists with a basic understanding of the 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 use 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.Also available in print.Mode of access: World Wide Web.System requirements: Adobe Acrobat Reader, EPUB reader, or Kindle reader.Ajit Thakkar received his PhD from Queen's University, Canada and has spent the last 33 years at the University of New Brunswick where he is currently Professor Emeritus of Chemistry. He has received several academic awards and honors for his 265 published research papers on the theoretical and computational prediction of molecular properties and interactions. He is the Editor of the journal, Computational and Theoretical Chemistry.Title from PDF title page (viewed on October 26, 2017).

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Publisher

: .,

Collation

1 online resource (various pagings) :illustrations.

Language

English

ISBN/ISSN

9781681746371

Classification

541/.28

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Edition

Second edition.

Subject(s)

Chemical physics.
Quantum chemistry.
SCIENCE / Chemistry / Physical & Theoretical.

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Statement of Responsibility

Ajit J. Thakkar.

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