Advanced Topics on Condensed Matter Physics
Department of Physics, NCU
Exploring Molecular Science with Molecular Orbital Calculations
Speaker
Prof. Hui-Hsu Gavin Tsai
Department of Chemistry, National Central University
Date 2016/12/1 (Thur)
Time 14:00
Place S4-625
This talk will discuss how we employ molecular orbital calculations (quantum chemistry calculations) to explore various questions of molecular science. The Hartree-Fock (HF) molecular orbital theory will first be introduced. Although this method gives good agreement with experiments for some physical properties such as molecular geometries, it is inadequate for calculating many other molecular properties (e.g., chemical bond breaking). By extending HF theory to include electron correlation and by choosing a basis set in a realistic matter, more accurate physical properties of complex molecules can be calculated giving us clues to explore specific effects of molecules. Three specific effects, (i). aromaticity, (ii). thermodynamics vs kinetics-controlled reactions, and (iii). reaction mechanisms, will be discussed. Finally, beyond ground-state and post-HF calculations will be employed to explore the excited-state electron transfer for dye-sensitized solar cells and chemical reactions at the excited-state.