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

Author: Ajit J Thakkar; Morgan & Claypool Publishers,; Institute of Physics (Great Britain),
Publisher: San Rafael [California] (40 Oak Drive, San Rafael, CA, 94903, USA) : Morgan & Claypool Publishers, Bristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) : IOP Publishing, [2017] [2017]
Series: IOP concise physics.
Edition/Format:   eBook : Document : English : Second editionView all editions and formats
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  Read more...
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Genre/Form: Electronic books
Additional Physical Format: Print version:
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Ajit J Thakkar; Morgan & Claypool Publishers,; Institute of Physics (Great Britain),
ISBN: 9781681746371 1681746379 9781681746395 1681746395
OCLC Number: 1007880347
Notes: "Version: 20170901"--Title page verso.
"A Morgan & Claypool publication as part of IOP Concise Physics"--Title page verso.
Title from PDF title page (viewed on October 26, 2017).
Description: 1 online resource (various pagings) : illustrations.
Contents: Preface to the 2nd edition --
1. Molecular symmetry --
1.1. Symmetry operations and elements --
1.2. Classification of molecular 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 mode. 6. The hydrogen atom --
6.1. The Born-Oppenheimer approximation --
6.2. The electronic Hamiltonian --
6.3. The hydrogen atom --
6.4. Hydrogen-like ions. 7. 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 states. 8. 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 model. 9. Qualitative MO theory --
9.1. The Hückel model --
9.2. Cumulenes --
9.3. Annulenes --
9.4. Other planar conjugated hydrocarbons --
9.5. Charges, bond orders, and reactivity --
9.6. The Hückel model is not quantitative. 10. 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 set. Appendices. A. Reference material --
B. Problem hints and solutions --
C. Solving matrix Hartree-Fock equations.
Series Title: IOP concise physics.
Responsibility: Ajit J. Thakkar.

Abstract:

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  Read more...

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