南京大学量子化学pptChap1.ppt

Modern Quantum Chemistry Open a Door to Molecular Science Quantum Chemistry What is Quantum Chemistry? Quantum Chemistry applies quantum mechanics to solve problems in chemistry. The Power of Quantum Chemistry To calculate and predict various molecular properties, such as geometry conformation, dipole moments, barriers to internal rotation, NMR, frequencies and intensities in spectra. To predict properties of transition states and intermediates in chemical reactions and to investigate the mechanisms of chemical reactions. To understand intermolecular forces and the behavior of molecules in solutions and solids. To calculate thermodynamic properties (e.g., entropy and heat capacity). Chapter 1  Mathematical Review It is the aim of this chapter to equip you with the necessary mathematical machinery. Vectors Matrices Orthogonal functions Operators The variation method Supplementary Materials * Supplementary Material Supplementary Materials