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Development of Practical MO Techniques for Prediction of the Properties and Behavior of Materials
Final rept. 1 Nov 1988-30 Apr 1991
TEXAS UNIV AT AUSTIN DEPT OF CHEMISTRY
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Our object was to provide chemists with theoretical procedures that could serve as practical adjuncts to experiment in studies of chemical problems, in particular studies of reactions and reaction mechanisms. We succeeded for the elements which have sp valence shells and main group elements where d AOs serve only as polarization functions, but attempts to extend this approach to elements with spd valence shells all failed. We had no experience of ab initio programming so we wrote a general program from scratch. Full scale parametrization for the organic elements CHON is now in progress. Computer programs were written for treating biradicals in procedures for correlation between the unpaired electrons. Proportionality factors were found by matching the singlet-triplet separations in carbene and singlet-triplet separations were then calculated for large numbers of other carbenes. AM1 parameters were optimized for aluminum, sulfur, germanium, tin, and mercury. We developed a new version of the DEWARPI procedure in which geometries are found by minimizing the total energy. We developed a new version of the AMPAC program at QCPE AMPAC2.1 for a very effective method for finding transition states. AM1 Parameters, AM1 Calculations, Germanium, Aluminum, DEWARPI, PPM3 Method, Tin, Ab Initio, Molecular Orbital.
APPROVED FOR PUBLIC RELEASE