First Principles Study of the Electronic Structures of BF3-NH3 and BF3-H2O Complexes
Dr. Archana Dubey
Department of Physics, University of Central Florida
November 12, 2008, 4:00pm, Manning Hall 201
Refreshments served at 3:30pm, Manning Hall 222
The compound boron trifluoride (BF3) is often used in chemical industry because of
its ability to catalyze a wide variety of organic reactions. In its role as a catalyst,
BF3 usually forms complexes with molecules such as water (H2O), methanol (CH3OH) and
This talk will examine the nature of bonding between BF3 and NH3 in the BF3-NH3 complex
using first principle variational Hartree-Fock-Roothaan procedure combined with many-body
perturbation theory for the inclusion of electron correlation effects.
Comparisons will be made with corresponding results in BF3-H2O complex, and differences
in the natures of bonding in the two cases will be discussed.