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A comparison of the catalytic and structural properties of heteropoly compounds: semi-empirical calculations

โœ Scribed by J.B. Moffat


Publisher
Elsevier Science
Year
1984
Weight
760 KB
Volume
26
Category
Article
ISSN
0304-5102

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The structures of r-triazine and some derivatives have been determined by ab initio computations with the 6-3 1 G and Dunning basis sets augmented by polarization functions. The effect of addition of the polarization functions as well as correlation effects, using a Meller-Plesset procedure, is anal