AB INITIO SCF BARRIER TO INTERNAL ROTATION IN DIMETHYL ETHER AND COMPARISON TO EXPERIMENTAL RESULTS
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Publisher:Ohio State University
Quantum chemical calculations have been performed for four different conformations of the methyl groups in dimethyl ether. The structure was allowed to relax during internal rotation of the methyl tops. The structural parameters of the frame have been optimized for the four conformations, The quantum chemical barriers have been compared with recent microwave and infrared end Raman investigations.""
Author Institution: Laboratory for Physical Chemistry
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