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《Chemical Research In Chinese Universities》 2002-03
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Theoretical Study on the Intermolecular Interaction of N-methyl Nitroamine Dimers

JU Xue\|Hai, XIAO He\|Ming\+*, GONG Xue\|Dong (Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China)  
Three optimized geometries of \%N\%\|methyl nitroamine dimers were obtained with \%ab initio\% calculation at HF/6\|31G\+* level. All the binding energies of the dimers, evaluated as the sum of the HF interaction energy and MP correlation interaction energy, are corrected for the basis set superposition errors(BSSE) and for zero point energies(\%E\%\-\{ZP\}). The corrected combining energy of the most stable dimer is \{-18.81\} kJ·mol\+\{-1\}. The internal rotation of methyl has an influence on the intermolecular interaction. The change of the Gibbs free energy proceeding from monomer to the most stable dimer is 10\^02 \{kJ·mol\+\{-1\}\} at 298.2 K. The effect of temperature on the process has also been discussed.
【Fund】: 中国工程物理研究院自然科学技术基金 (批准号 :990 5 0 3 3 0 );; 教育部博士后专项基金资助
【CateGory Index】: O631
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