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

Author
Thakkar, Ajit J.
Published
Bristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) : IOP Publishing, [2021]
Edition
Third edition.
Physical Description
1 online resource (various pagings) : illustrations
Additional Creators
Institute of Physics (Great Britain)
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Contents
1. Molecular symmetry -- 1.1. Symmetry operations and elements -- 1.2. How to classify molecules by symmetry? -- 1.3. Implications of symmetry, 2. Basic quantum mechanics -- 2.1. Wave functions specify a system's state -- 2.2. Operators represent observables -- 2.3. Schrödinger's equation -- 2.4. Measured and average values, 3. Translation and vibration -- 3.1. A particle in a wire -- 3.2. A harmonic oscillator, 4. 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 functions, 5. Rotational motion -- 5.1. A particle on a ring -- 5.2. A particle on a sphere -- 5.3. The rigid rotor model, 6. Electronic motion : the hydrogen atom -- 6.1. The clamped nucleus approximation -- 6.2. Atomic units and the electronic Hamiltonian -- 6.3. The hydrogen atom -- 6.4. Hydrogen-like ions -- 6.5. Perturbation theory, 7. A molecular prototype : the hydrogen molecular-ion -- 7.1. Introduction -- 7.2. The LCAO model -- 7.3. LCAO potential energy curves -- 7.4. The variation method -- 7.5. Beyond the LCAO model -- 7.6. Vibrational force constant and dissociation energy -- 7.7. Lessons for other molecules, 8. A mean field model for 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 : assumptions and equations -- 8.5. Atoms -- 8.6. Diatomic molecules -- 8.7. Limitations of the Hartree-Fock model, 9. The Hückel model -- 9.1. The Hückel model : assumptions and equations -- 9.2. Nonbranched chains -- 9.3. Monocyclic rings -- 9.4. Other planar conjugated hydrocarbons -- 9.5. Charges, bond orders, and reactivity -- 9.6. The Hückel model is not quantitative, 10. Handling electron correlation -- 10.1. Electron correlation in two-electron systems -- 10.2. Post-Hartree-Fock methods -- 10.3. The Kohn-Sham model, 11. Computational quantum chemistry -- 11.1. Everyone does computations now -- 11.2. Practical calculations -- 11.3. Selecting a basis set -- 11.4. KS-DFT calculations -- 11.5. Potential energy surfaces and properties, and Appendices. Appendix A. Systems with time-independent potentials -- Appendix B. Perturbation theory -- Appendix C. Solving matrix Hartree-Fock equations -- Appendix D. Reference material -- Appendix E. Problem hints and solutions -- Appendix F. Resources for study and exploration.
Summary
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. This book is designed to help the novice user of these tools achieve a basic understanding of the underlying concepts of quantum chemistry. The emphasis is on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundational text. This new edition features extensive changes to increase clarity and to accommodate new material, including additional problems. a comprehensive list of resources and an introduction to computational quantum chemistry, while preserving the book's concise and accessible nature.
Subject(s)
ISBN
9780750338271 ebook
9780750338264 mobi
9780750338257 print
9780750338288 myPrint
Audience Notes
Undergraduate students in chemistry, materials, biophysics, and physics.
Note
"Version: 202110"--Title page verso.
Bibliography Note
Includes bibliographical references.
Other Forms
Also available in print.
Technical Details
Mode of access: World Wide Web.
System requirements: Adobe Acrobat Reader, EPUB reader, or Kindle reader.
Biographical or Historical Sketch
Ajit Thakkar was born in India in the year that she promulgated her constitution and became a republic. Ajit left home at 17 to explore the West. A circuitous, bumpy, and year-long journey led him to Queen's University in Kingston, Canada. He enrolled in and followed an engineering degree program for two years but a life-altering summer job as a research assistant to a theoretical chemist motivated him to switch to chemistry. He earned his theoretical chemistry PhD in 1976. After four post-doctoral years, he began an independent academic career at the University of Waterloo. Another four years later, he moved to the University of New Brunswick in Fredericton where he remains. He is currently a Professor Emeritus. Several academic awards and honors have come his way over the years for his nearly 300 published research papers on the theoretical and computational prediction of molecular properties and interactions. More than twenty of his former research students now hold university positions in countries ranging from Namibia to the USA. His service to the scientific community includes a longish period (2007-21) as the Editor of a journal that changed name from Journal of Molecular Structure (THEOCHEM) to Computational and Theoretical Chemistry during his tenure. He remains associated with the journal as an Editor Emeritus. He now has more time to pursue his other passions: travel, photography, philosophy, and grandchildren.
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