Quantum chemistry [Elektronisk resurs] a concise introduction for students of physics, chemistry, biochemistry and materials science / Ajit J. Thakkar.

• 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 -- 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 -- 5.2.1 Rotational wave functions -- 5.3 The rigid rotor model -- 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: H+2 -- 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 -- Problems -- 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 Computations are now routine -- 10.2 So many choices to be made -- 10.2.1 Selection of a basis set -- 10.2.2 Selecting a functional -- 10.2.3 Heavy atoms and relativistic effects -- 10.2.4 Accounting for a solvent -- 10.3 Practical calculations -- Appendices. 

• 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. 

Ämnesord

Quantum chemistry.  (LCSH)

Genre

Electronic books 

Klassifikation

541.28 (DDC)

Uceee (kssb/8 (machine generated))