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

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"Version: 20140601"--Title page verso.Includes bibliographical references.Preface -- Molecular symmetry -- Symmetry operations and elements -- Classification of molecular symmetry -- Implications of symmetryBasic quantum mechanics -- Wave functions specify a system's state -- Operators represent observables -- Schr?odinger's equation -- Measured and average valuesTranslation and vibration -- A particle in a wire -- A harmonic oscillatorSymmetry and degeneracy -- A particle in a rectangular plate -- Symmetry leads to degeneracy -- Probabilities in degenerate states -- Are degenerate wave functions unique? -- Symmetry of wave functionsRotational motion -- A particle on a ring -- A particle on a sphere -- The rigid rotor modelThe hydrogen atom -- The Born-Oppenheimer approximation -- The electronic Hamiltonian -- The hydrogen atom -- Hydrogen-like ionsA 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 statesMany-electron systems -- The helium atom -- Spin and the Pauli postulate -- Electron densities -- The Hartree-Fock model -- Atoms -- Diatomic molecules -- The Kohn-Sham modelQualitative MO theory -- The H?uckel model -- Cumulenes -- Annulenes -- Other planar conjugated hydrocarbons -- Charges, bond orders, and reactivity -- The H?uckel model is not quantitativeComputational chemistry -- Computations are now routine -- So many choices to be made -- Practical calculations -- Appendices -- A. Reference material -- B. Problem hints and solutions.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.Also available in print.Mode of access: World Wide Web.System requirements: Adobe Acrobat Reader.Title from PDF title page (viewed on July 28, 2014).

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Series Title

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Call Number

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Publisher

: .,

Collation

1 online resource (various pagings) :illustrations.

Language

English

ISBN/ISSN

9781627054164

Classification

541.28

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Carrier Type

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Edition

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Subject(s)

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

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Statement of Responsibility

Ajit J Thakkar.

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