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期刊论文
CH2 activation by naked Ni0 atom. A DFT study
Journal of Molecular Structure (Theochem) 639(2003)35-42，-0001，（）：
The reaction singlet potential energy curves of reactions Ni (d9s13D)+CH2 (3B1)→H2+ NiC and Ni (d9s13D) + CH2 (3B1)→trans-HNiCH, and the electronic and geometric structures and vibrational frequencies of all intermediates and transition states in the reactions above have been studied at B3LYP/6-311+ G (2d,2p) and B3LYP/6-311þþG (3df,2p) levels. The former reaction is predicted to be endothermic by about 32.9kJmol21, and the latter exothermic by about 65.9kJ mol21. At low energy levels, the formation of trans-HNiCH would be the dominant process, while at high energy levels, the formation of H2+ NiC would be the dominant process.
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