Wavefunction Analysis. Syllabus

Transcript

1. Wavefunction Analysis Ángel Martín Pendás Quantum Chemistry Group Universidad de Oviedo Spain Madrid 2013 AMP (QCG@UniOvi) M2 2013 Sep 2013 1 / 2
2. Outline Generalized Population Analysis: From Mulliken on. Natural Bond Orbitals: Towards Lewis dream. Quantum Chemical Topology: Chemistry in real space. Chemistry and Topology The Quantum Theory of Atoms in Molecules. Other Scalar Fields: The Electron Localization Function Related Partitionings: Restricted Space Partitioning. Generalized Population Analysis (II): Back to orbitals. AMP (QCG@UniOvi) M2 2013 Sep 2013 2 / 2