| Center |
| Student Information Service-Master |
| Departament |
| Physical Chemistry |
| Lecturers in charge |
| Sin datos cargados |
| Met. Docent |
| Individual and group work |
| Met. Avaluació |
| Final examination - - |
| Bibliografia |
| Texto del Curso: * A. Szabo y N.S. Ostlund. "Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory" First Edition, Revised. McGRAW-HILL Pub. Co., 1989. Textos de apoyo: * F.L. Pilar. "Elementary Quantum Chemistry" McGRAW-HILL 1968. * I.N. Levine. "Química Cuantica", AC, 1977. Traducción de la tercera edición inglesa * I.N. Levine. "Quantum Chemistry", 4ª Ed., Prentice-Hall, 1991. * R. McWeeny y B.T.Sutcliffe. "Methods of Molecular Quantum Mechanics", 2ª Ed., Academic Press, 1976. * W.J.Hehre, L. Radom, P.v.R. Schleyer y J.A. Pople. "Ab initio Molecular Orbital Theory", Wiley, 1986. * A.C. Hurley. "Introduction to Electron Theory of Small Molecules", Academic Press, 1976. * A.C. Hurley. "Electron correlation in Smal |
| Continguts |
| Content: Topic 1. mathematical Methods of Quantum Mechanics. 1.1. - lineal algebra. 1.1.1. - vectorial algebra 1.1.2. - Matrices 1.1.3. - Determinants 1.1.4. - complex vectorial N-dimensional spaces 1.1.5. - Base changes. 1.1.6. - equations of characteristic values 1.1.7. - Functions of matrices 1.2. - orthogonal functions , own functions and operators. 1.3. - variation method . 1.3.1. - variation principle 1.3.2. - linear variation methods Topic 2. Operators and functions of polielectronic waves . 2.1. - molecular polielectronic systems 2.1.1. - atomic units 2.1.2. - the Born-Oppenheimer approach 2.1.3. - the antisymmetry principle and the Paulis principle of exclusion 2.2. - Orbitals, Slaters determinants and base functions. 2.2.1. - spin-orbitals and orbital space 2.2.2. - Hartree products 2.2.3. - Slaters determinants. 2.2.4. - the Hartree-Fock approach. 2.2.5. - the pattern of H2 in minimum bases 2.2.6. - excited determinants 2.2.7. - The forms of the exact function of waves and interaction of configurations 2.3. - operators and elements of matrices. . 2.3.1. - elements of the H2 matrix in minimum bases 2.3.2. - Notation for the mono-integral and dielectronic integrals. 2.3.3. - General rules for the elements o |