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First Principles Study of the Electronic Structures of BF3-NH3 and BF3-H2O Complexes

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 ammonia (NH3).

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.

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