Quantum chemistry : a concise introduction for students of physics, chemistry, biochemistry, and materials science
Başlık:
Quantum chemistry : a concise introduction for students of physics, chemistry, biochemistry, and materials science
Yazar:
Thakkar, Ajit J., author.
ISBN:
9781627054164
Ek Yazar:
Fiziksel Tanım:
1 online resource (various pagings) : illustrations.
Series:
IOP concise physics,
IOP concise physics.
General Note:
"Version: 20140601"--Title page verso.
Contents:
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.
Abstract:
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.
Added Corporate Author:
Electronic Access:
http://iopscience.iop.org/book/978-1-627-05416-4.pdf