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谢小光, Xiao-Guang Xie a, *, Song Ye a, Yong-Ming Zhou a, Huai Cao b, Nan-Hua Shi a
Journal of Molecular Structure (Theochem) 618(2002)127-132,-0001,():
-1年11月30日
The reaction mechanisms of the ground state 1Σ+ of YS+ with oxygen-transfer reagent: YS+ +COS→YO+ +CS2 in the gas phase has been studied by ab initio methods. It is found that the reaction proceeds via two four-center transition states (TS1 and TS2) with a cyclic complex (b) locating between them on the reaction potential surface. The activation barriers of the two transition state are both negatively valued by -7.6 kcal/mol at MP4 (SDTQ)/6-31+G*//MP2/6-31+G* level plus ZPE relative to the reactants. The collision rate coefficient of the reactants should be the main factor limiting the reaction rate. The similarities and differences between YS+ and ScS+ for this type reaction were also discussed.
Ab initio, Cationic yttrium sulfide, Oxygen-transfer reagent: COS, Reaction mechanism
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谢小光, Xiao-Guang Xie a, b, *, Song Ye a, Yong-Ming Zhou a, Huai Cao b, Nan-Hua Shi a
Journal of Molecular Structure (Theochem) 624(2003)17-22,-0001,():
-1年11月30日
The reaction mechanism of the ground state 2∆ of TiS+ with oxygen-transfer reagent: TiS+ +H2O→TiO+ +H2S in the gas phase has been proposed and investigated by ab initio methods with 6-31G** basis set for non-metal atoms and the effective core potentials of Lanl2dz for Ti. The reaction is proceeding via two steps with seven stationary points (reactants, three intermediate complexes: (a), (b) and (c) two transition states: TS1 and TS2, and products) on the reaction potential surface which involved two 1, 3-hydrogen shift reactions from oxygen atom to sulfur atom via a four-center transition state. The activation barriers of the two transition states are -54.0 and -65.1 kcal/mol, respectively, at MP4 (SDTQ)/6-31G**//MP2/6-31G** level plus zero-point energy relative to the reactants, which indicates that cationic titanium sulfide is favorable to this type of reaction and the collision rate of the reactants forming the complex (a) should be the main factor that determines the reaction rate.
Ab initio, Cationic titanium sulfide, Oxygen-transfer reagent, Reaction mechanism
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谢小光, Xiao-Guang Xie a, *, Abraham F. Jalbout b, Huai Cao c
Chemical Physics Letters 386(2004)111-117,-0001,():
-1年11月30日
The reaction mechanisms of the title reaction have been studied by using density functional theory (DFT) and Møller–Plesset perturbation theory (MP2). It is found that the reaction proceeds via two four-center transition states (TS1 and TS2) with a cyclic complex (b) locating between them on the reaction potential surface. The activation barriers of the two transition states are both negatively valued by -8.6 and -2.6 kcal/mol, respectively, at B3LYP/6-311+G level. Another reaction channel: ScS+ +CO2→ScOS+ +CO was also investigated and its activation barrier is much higher (50.2 kcal/mol) which is in line with the experimental observation.
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谢小光, Xiao-Guang Xie a, b, *, Zhen Wang a, Song Ye a, Yong-Ming hou a, Huai Cao b, Nan-Hua Shi a
Chemical Physics Letters 354(2002)134-139,-0001,():
-1年11月30日
The reaction mechanism of the ground state 1Σ+ of LaS+ with oxygen-transfer reagent: LaS+ +H2O→LaO+ +H2S in the gas phase has been proposed and investigated by ab initio methods. The reaction is proceeding via two 1,3-hydrogen-shift reactions from oxygen atom to sulfur atom (via TS1 and TS2). The activation energies of two steps are 20.8 and 29.5 kcal/mol, respectively, at MP4 (SDTQ)/6-31G**//MP2/6-31G** level plus zero-point energy relative to their corresponding intermediate reactants. But TS1 locates higher in energy that TS2 by only 1.8 kcal/mol on the reaction path. The periodic trends of Sc, Y and La for this type of reaction were also discussed.
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【期刊论文】Ab initio study of the unimolecular pyrolysis mechanisms of monothioformic acid
谢小光, Xiaoguang Xie a, *, Yunqi Tao b, Huai Cao a, Jianhua Huang b
Journal of Molecular Structure (Theochem) 422(1998)237-243,-0001,():
-1年11月30日
The mechanisms of the possible unimolecular reactions occurring during the pyrolysis of the four tautomers (two conformers of thiol-and two conformers of thiono-) of monothioformic acid have been proposed and investigated by ab initio methods with STO-3G and 6-31G** basis sets. The effects of valence electron correlation were included by M
Ab initio, Monothioformic acid, Pyrolysis mechanism
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