Abstract: Haizhen Wei

By performing Molecular Mechanic calculations and Quantum Theory calculations (semi-empirical and ab initio) on different molecules, it is found that the semi-empirical Quantum Theory method and the ab initio method can predict experiment. Semi-empirical methods (MNDO, AM1 and PM3) are theoretically less accurate than ab initio but they are orders-of-magnitude faster, allowing larger molecules to be studied. The practical application of Quantum Theory on macromolecules shows that quantum mechanics is becoming more able to give understanding of material properties and allow the design of novel electronic devices based on the understanding of the delocalized molecular orbitals. The theoretical approach is very useful to investigate and characterize the reaction mechanisms of inter-molecular bonds and intra-molecular bonding.

Link to PDF-paper


Whitehead group


Prof. M.A. Whitehead
Department of Chemistry
McGill University
Otto Maass Chemistry,
801 Sherbrooke St. West,
Room 352,
Montreal, Quebec,
H3A 2K6, Canada.

office: (514) 398-6239
lab: (514) 398-6905
fax: (514) 398-3797