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Xiao‐Guang Xie Song Ye Nan‐Hua Shi Yong‐Ming Zhou Huai Cao 《International journal of quantum chemistry》2003,92(6):478-483
The reaction mechanisms of the 1Σ+ ground state of MS+ (M = Sc, Y, and La) with oxygen‐transfer reagent MS+ + CO → MO+ + CS in the gas phase has been proposed and investigated by ab initio methods with the 6‐31G* basis set for nonmetal atoms and the effective core potentials of Lanl2dz for the metal atoms. A carbon migration from oxygen atom to sulfur atom via a four‐center transition state is involved on the reaction potential surface. The activation energies of the reactions are 34.0, 24.1, and 36.7 kcal/mol relative to their corresponding reactants and the reaction heats are 15.7, 18.6, and 18.0 kcal/mol (respectively, for M = Sc, Y, and La) at the MP4 (SDTQ)/6‐31G*//MP2/6‐31G* level plus zero‐point energy, which indicates that the cationic yttrium sulfide is more favorable for this type of reaction. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003 相似文献