Rong Shun ZHU, Jian Hua HUANG, Ke Li HAN, Guo Zhong HE
中国化学快报. 1998, 9(02): 181-185.
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The reaction of H+S02-H0+SO was theoretically investigated sing ab initio MO methods, and HF/TZV(d, p) level of theory was employed to locate stationary points which were then characterized by calculation of the vibrational frequencies. Energies were estimated at the optimized geometries using MP2/TZV(d, p) calculations. The results show that the calculated geometries, frequencies, and thermochemical data were in good agreement with available experi-mental values. The IRC calculations confirmed that nonplanar HS02 and HOSO adducts should be more reasonable than those of planar conformation.