Quantum chemistry : a concise introduction for students of physics, chemistry, biochemistry, and materials science için kapak resmi
Başlık:
Quantum chemistry : a concise introduction for students of physics, chemistry, biochemistry, and materials science
Dil:
English
ISBN:
9781627054164
Yayın Bilgileri:
San Rafael [California] (40 Oak Drive, San Rafael, CA, 94903, USA) : Morgan & Claypool Publishers, [2014]

Bristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) : IOP Publishing, [2014]
Fiziksel Tanımlama:
1 PDF (various pagings) : illustrations.
Seri:
IOP concise physics.
Genel Not:
"Version: 20140601"--Title page verso.
İçerik:
Preface

Molecular symmetry -- Symmetry operations and elements -- Classification of molecular symmetry -- Implications of symmetry

Basic quantum mechanics -- Wave functions specify a system's state -- Operators represent observables -- Schrödinger's equation -- Measured and average values

Translation and vibration -- A particle in a wire -- A harmonic oscillator

Symmetry and degeneracy -- A particle in a rectangular plate -- Symmetry leads to degeneracy -- Probabilities in degenerate states -- Are degenerate wave functions unique? -- Symmetry of wave functions

Rotational motion -- A particle on a ring -- A particle on a sphere -- The rigid rotor model

The hydrogen atom -- The Born-Oppenheimer approximation -- The electronic Hamiltonian -- The hydrogen atom -- Hydrogen-like ions

A one-electron molecule : H+2 -- The LCAO model -- LCAO potential energy curves -- The variation method -- Beyond the LCAO model -- Force constant and dissociation energy -- Excited states

Many-electron systems -- The helium atom -- Spin and the Pauli postulate -- Electron densities -- The Hartree-Fock model -- Atoms -- Diatomic molecules -- The Kohn-Sham model

Qualitative MO theory -- The Hückel model -- Cumulenes -- Annulenes -- Other planar conjugated hydrocarbons -- Charges, bond orders, and reactivity -- The Hückel model is not quantitative

Computational chemistry -- Computations are now routine -- So many choices to be made -- Practical calculations -- Appendices -- A. Reference material -- B. Problem hints and solutions.
Özet:
This book is designed to help the non-specialist user of spectroscopic measurements and electronic structure computations to achieve a basic understanding of the underlying concepts of quantum chemistry. The book can be used to teach introductory quantum chemistry to second-or third-year undergraduates either as a stand-alone one-semester course or as part of a physical chemistry or materials science course. Researchers in related fields can use the book as a quick introduction or refresher.

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E-Kitap 1830367-1001 QD462 .T537 2014 eb IOP E-Kitap Lokasyonu
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Özet

This book is designed to help the non-specialist user of spectroscopic measurements and electronic structure computations to achieve a basic understanding of the underlying concepts of quantum chemistry. The book can be used to teach introductory quantum c


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Thakkar (Univ. of New Brunswick, Canada) has published extensively in the field of quantum chemistry. This book, part of the "IOP Physics" series, successfully delivers on its subtitle, serving as a brief introduction to the subject. Chapters 1-5 provide a readable introduction to symmetry, the basic concepts of quantum mechanics, and types of motion (translation, rotation, vibration). Chapters 6 and 7 treat one-electron systems: the hydrogen atom and the H2+ molecular ion. The author sets up the quantum calculation and provides insight into the resulting energies and orbitals. Chapters 8 and 9 focus on atoms and molecules with many electrons, including molecular orbitals of some molecules from organic chemistry. Theoretical tools include Hartree-Fock (HF) and DFT (density functional theory). Chapter 10 helps readers start on their own calculations with software such as GAMESS, Gaussian, and ORCA. Advanced topics include relativistic effects of heavy atoms and post-HF methods, such as MP2. The book offers good suggestions for further study, e.g., Ira Levine's Quantum Chemistry, 5th ed., (2000)--the book is now in its 7th ed. (2013). The author also provides useful homework problems and partial solutions. Overall, an excellent "concise introduction." Summing Up: Recommended. Upper-division undergraduates and above. --Arlen Viste, emeritus, Augustana College