Direct ab initio dynamics study of the hydrogen abstraction reaction: H2S O -> HS OH

作者：Wang, CY^*; Zhang, GH; Wang, ZH; Li, QS; Zhang, Y

来源：Journal of Molecular Structure (Theochem), 2005, 731(1-3): 187-192.

DOI：10.1016/j.theochem.2005.02.075

• ab initio direct dynamics
• ICVT/SCT
• rate constants
• hydrogen sulfide

Direct ab initio dynamic method has been employed to study the hydrogen abstraction reaction: H2S O -> HS OH. The geometry of the reactant, products and the transition state were calculated at the QCISD/6-3 11 G(d,p) level of theory, the minimum energy path (MEP) and the generalizing vibrational frequencies are obtained at the same level. Energies of the stationary points and selected points along the MEP are refined at the QCISD(T)/6-31 1 G(2df,2dp) level of theory. The forward barrier of this reaction is predicted to be 7.29 kcal mol(-1). The reaction rate constants for the temperature range 205-2000 K are calculated by ICVT/SCT method, and the rate constants for forward reaction are in good agreement with available experimental data.

• 出版日期2005-10-24
• 单位北京理工大学; 华南师范大学; 石家庄学院