The hydrogen abstraction reacton of F atoms with C2H2 was studied by ab initio methods at UMP2/6-31 G** level with energy gredient technique. The intrinsic reaction coordinate (IRC) of the reastion was traced by numer...The hydrogen abstraction reacton of F atoms with C2H2 was studied by ab initio methods at UMP2/6-31 G** level with energy gredient technique. The intrinsic reaction coordinate (IRC) of the reastion was traced by numerical method. Along the IRC, the coupling constants between IRC and vibrations orthogonal to it, and the vibrational frequencies were evaluated. The theoretical rate constants were calculated by the conventional transition-state theory and variational transition-state theory with tunneling correction. They were in good agreement with experimental results.展开更多
We have used an ab initio self-consistent field(SCF) molecular orbital approach toinvestigate the equilibrium geometry and relative stability of C4S4m- (m=0,1,2,3,4). We foundthat the geometry of anions studied from m...We have used an ab initio self-consistent field(SCF) molecular orbital approach toinvestigate the equilibrium geometry and relative stability of C4S4m- (m=0,1,2,3,4). We foundthat the geometry of anions studied from m=0 to m=4 changes from non-aromatic structure toaromatic structure and fmally anti-aromatic structure and that the relative stability decreases inthe order of: C4S4m- > C4S42- > C4S4 > C4S4 > C4S4.展开更多
文摘The hydrogen abstraction reacton of F atoms with C2H2 was studied by ab initio methods at UMP2/6-31 G** level with energy gredient technique. The intrinsic reaction coordinate (IRC) of the reastion was traced by numerical method. Along the IRC, the coupling constants between IRC and vibrations orthogonal to it, and the vibrational frequencies were evaluated. The theoretical rate constants were calculated by the conventional transition-state theory and variational transition-state theory with tunneling correction. They were in good agreement with experimental results.
文摘We have used an ab initio self-consistent field(SCF) molecular orbital approach toinvestigate the equilibrium geometry and relative stability of C4S4m- (m=0,1,2,3,4). We foundthat the geometry of anions studied from m=0 to m=4 changes from non-aromatic structure toaromatic structure and fmally anti-aromatic structure and that the relative stability decreases inthe order of: C4S4m- > C4S42- > C4S4 > C4S4 > C4S4.
