Introduction to the quantum theory of atoms, molecules and clusters: using MATLAB

Written by a highly experienced author, this book fills the need for an accessible approach to grasping and working with the concepts of quantum theory. This is made possible by the use of MATLAB codes that allow the reader to experiment with the numerical techniques described. The book is also unique in its complete coverage of such hot topics as clusters, nanocrystals, transitions andorganic molecules, while illustrating the DFT, the variational and various other methods, as well as approximate wave functions. INDICE: Part 1 Theory 1 Introduction to quantum theory 2 One electron atoms 2.1 The Bohr atom 2.2 The Schrödinger equation 2.3 The electronic structure of atoms and the periodic table 3 Multi-electron systems: atoms and molecules 3.1 The variational principle 3.2 The Hartree approximation 3.3 The Hartree-Fock approximation 4 The electron gas 4.1 The free electron model 4.2 The Thomas-Fermi approximation 4.2 Exchange interactions 5 Density functional theory 5.1The Hohenberg-Kohn-Sham Theory 5.2 The Kohn-Sham equation 6 Pseudopotential theory Part 2 Numerical Methods 7 Methods for atoms 7.1 Variational methods 7.2Integration methods 8 Methods for molecules and clusters 8.1 Basis set methods 8.2 Grid methods 8.3 Diagonalization methods 8.4 Filtering methods 9 MATLABRcodes for atoms and molecules Part 3 Applications 10 Atoms 10.1 Energy levelsand orbitals 10.2 Ionization and affinity energies 10.3 Polarizabilities 11 Diatomic and Simple Molecues 11.1 Chemical trends and ionicity 11.2 Energy levels and orbitals 11.3 Binding energies and vibrational modes 12 Clusters 12.1 Special form of matter 12.2 The structure of clusters 12.2 Role of quantum confinement 12.2 Energy levels and orbitals 12.3 Binding energies and vibrational modes Appendix A Units B Matlab codes Bibliography

• ISBN: 978-3-527-40926-6
• Editorial: Wiley-VCH
• Encuadernacion: Cartoné
• Páginas: 400
• Fecha Publicación: 25/11/2011
• Nº Volúmenes: 1
• Idioma: Inglés