The detailed dynamics of the CH4+Cl→HCl+CH3 reaction has been investigated by means of the quasiclassical trajectory approach. The properties analyzed can be interpreted in terms of the main topological featUres of t...The detailed dynamics of the CH4+Cl→HCl+CH3 reaction has been investigated by means of the quasiclassical trajectory approach. The properties analyzed can be interpreted in terms of the main topological featUres of the potential energy surface used. on the basis of the theoretical results, two reaction channels are proposed: one is a direct channel and the other is a complex one.展开更多
The O-Ag（210） surface adsorption system was studied via the five-parameter Morse potential theory. Mean- while, the 20-Ag （ 210） system was investigated v/a the extended London-Eyring-Polanyi-Sato （LEPS） potenti...The O-Ag（210） surface adsorption system was studied via the five-parameter Morse potential theory. Mean- while, the 20-Ag （ 210） system was investigated v/a the extended London-Eyring-Polanyi-Sato （LEPS） potential theo- ry to learn the interaction between the adsorption states. Calculated results demonstrate that there are two stable on- surface adsorption sites（B and H） for 0 atoms on Ag（210） stepped surface. And the perpendicular vibrations are 30. 3 and 42.9 meV, which are close to that observed in high resolution electron energy loss spectroscopy （HREELS）. Also, there exists an octabedral subsurface adsorption state with a high vibrational frequency, and the interaction between the on-surface and subsurface 0 species is slight. The mode at 54.6 meV, which is close to that observed in HREELS（54-56 meV）, is because of the vibration of the 0 atom on B site under the influence of that on H site.展开更多
The dynamics of the H + NH→N + H<sub>2</sub> reaction has been investigated by means of the 3-atom model quasiclassical trajectory approach. The LEPS potential energy surface is employed in the study, whi...The dynamics of the H + NH→N + H<sub>2</sub> reaction has been investigated by means of the 3-atom model quasiclassical trajectory approach. The LEPS potential energy surface is employed in the study, which is obtained from the ab initio results and has an early saddle point in the minimum energy path. The results indicate that the reaction product H<sub>2</sub> is mainly scattered backward,and the reaction is found to occur via a direct channel. The product H<sub>2</sub> is in a cold excitation of rotational state, but has a hot vibrational excitation. Based on the potential surface and the trajectory analysis, the reaction mechanism has been explained successfully.展开更多
The 5-parameter Morse potential (for short5-MP) of the interaction between C, O atom and Rh surfaceand the extended LEPS potential have been constructed, andthe adsorption and diffusion of CO molecules on Rh low in-de...The 5-parameter Morse potential (for short5-MP) of the interaction between C, O atom and Rh surfaceand the extended LEPS potential have been constructed, andthe adsorption and diffusion of CO molecules on Rh low in-dex surfaces and open rough Rh(331) stepped surface areinvestigated. This work puts forward the concept of vibra-tion dactylogram property for molecular adsorption states.The calculation results and the analysis of vibration dactylo-gram show that there exists the commonness in the adsorp-tion on Rh low index surfaces and Rh(331) stepped surface: with the increasing coverage, the top, bridge sites are ad-sorbed in perpendicularly in sequence, and the top sites arethe steady adsorption sites and the bridge sites are the next.On (100) surface, CO molecules obtain the eigenvibration of2009, 1946 cm^-1 on the top and bridge sites respectively andthe difference between the binding energy of above two sitesis 0.09 eV; on (110) surface, CO molecules obtain the eigen-vibration of 2019, 1961 cm^-1 respectively; on (111) surface,CO molecules on the top. bridge and hollow sites produce theeigenvibration of 2000, 1912, 1894 cm^-1 respectively, thebinding energies of the three sites decrease in turn and thediscrepancy between the top and bridge sites is 0.03 eV; on (331) surface, top and bridge sites between two equivalenttop sites are adsorbed in, and then obtain the eigenvibrationof 2018, 1987 cm^-1; 1969, 1927 cm^-1 respectively.展开更多
文摘The detailed dynamics of the CH4+Cl→HCl+CH3 reaction has been investigated by means of the quasiclassical trajectory approach. The properties analyzed can be interpreted in terms of the main topological featUres of the potential energy surface used. on the basis of the theoretical results, two reaction channels are proposed: one is a direct channel and the other is a complex one.
基金Supported by the Natural Science Foundation of Shandong Province,China(No.Y2002B09).
文摘The O-Ag（210） surface adsorption system was studied via the five-parameter Morse potential theory. Mean- while, the 20-Ag （ 210） system was investigated v/a the extended London-Eyring-Polanyi-Sato （LEPS） potential theo- ry to learn the interaction between the adsorption states. Calculated results demonstrate that there are two stable on- surface adsorption sites（B and H） for 0 atoms on Ag（210） stepped surface. And the perpendicular vibrations are 30. 3 and 42.9 meV, which are close to that observed in high resolution electron energy loss spectroscopy （HREELS）. Also, there exists an octabedral subsurface adsorption state with a high vibrational frequency, and the interaction between the on-surface and subsurface 0 species is slight. The mode at 54.6 meV, which is close to that observed in HREELS（54-56 meV）, is because of the vibration of the 0 atom on B site under the influence of that on H site.
文摘The dynamics of the H + NH→N + H<sub>2</sub> reaction has been investigated by means of the 3-atom model quasiclassical trajectory approach. The LEPS potential energy surface is employed in the study, which is obtained from the ab initio results and has an early saddle point in the minimum energy path. The results indicate that the reaction product H<sub>2</sub> is mainly scattered backward,and the reaction is found to occur via a direct channel. The product H<sub>2</sub> is in a cold excitation of rotational state, but has a hot vibrational excitation. Based on the potential surface and the trajectory analysis, the reaction mechanism has been explained successfully.
文摘The 5-parameter Morse potential (for short5-MP) of the interaction between C, O atom and Rh surfaceand the extended LEPS potential have been constructed, andthe adsorption and diffusion of CO molecules on Rh low in-dex surfaces and open rough Rh(331) stepped surface areinvestigated. This work puts forward the concept of vibra-tion dactylogram property for molecular adsorption states.The calculation results and the analysis of vibration dactylo-gram show that there exists the commonness in the adsorp-tion on Rh low index surfaces and Rh(331) stepped surface: with the increasing coverage, the top, bridge sites are ad-sorbed in perpendicularly in sequence, and the top sites arethe steady adsorption sites and the bridge sites are the next.On (100) surface, CO molecules obtain the eigenvibration of2009, 1946 cm^-1 on the top and bridge sites respectively andthe difference between the binding energy of above two sitesis 0.09 eV; on (110) surface, CO molecules obtain the eigen-vibration of 2019, 1961 cm^-1 respectively; on (111) surface,CO molecules on the top. bridge and hollow sites produce theeigenvibration of 2000, 1912, 1894 cm^-1 respectively, thebinding energies of the three sites decrease in turn and thediscrepancy between the top and bridge sites is 0.03 eV; on (331) surface, top and bridge sites between two equivalenttop sites are adsorbed in, and then obtain the eigenvibrationof 2018, 1987 cm^-1; 1969, 1927 cm^-1 respectively.
