叶世勇-第一章-量子力学基础.pptVIP

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 i