TITLE:

COMPUTATIONAL CHEMISTRY IN A GRAY AREA: NOT TOO SMART, NOT QUITE TOO DUMB (No. 33)

DATE:

Friday, January 16th, 2004

TIME:

3:30 PM

LOCATION:

GMCS 214

SPEAKER:

Andrew Cooksy, Department of Chemistry, San Diego State University

ABSTRACT:

The study of molecules with delocalized unpaired electrons offers one area where the computational tools exist in abundance for the accurate prediction of equilibrium geometries and other properties, but where the application of these tools is just dangerous enough that careful thought and planning is sometimes necessary. Some of these molecules are important reaction intermediates in combustion, biochemistry, and interstellar chemistry (okay, probably not so important in the last case). Interesting features and pitfalls in the study of several molecules from this area are presented.

HOST:

David Pullman

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