We present a state-to-state dynamical calculation on the reaction S++ H2→ SH+ +H based on an accurate X2 A″ potential surface. Some reaction properties, such as reaction probability, integral cross sections, product...We present a state-to-state dynamical calculation on the reaction S++ H2→ SH+ +H based on an accurate X2 A″ potential surface. Some reaction properties, such as reaction probability, integral cross sections, product distribution, etc.,are found to be those with characteristics of an indirect reaction. The oscillating structures appearing in reaction probability versus collision energy are considered to be the consequence of the deep potential well in the reaction. The comparison of the present total integral cross sections with the previous quasi-classical trajectory results shows that the quantum effect is more important at low collision energies. In addition, the quantum number inversion in the rotational distribution of the product is regarded as the result of the heavy–light–light mass combination, which is not effective for the vibrational excitation. For the collision energies considered, the product differential cross sections of the title reaction are mainly concentrated in the forward and backward regions, which suggests that there is a long-life intermediate complex in the reaction process.展开更多
According to a novel electronic ground-state potential energy surface of H2O^＋（X^4 A″）,we calculate the reaction probabilities and the integral cross section for the titled reaction O^＋＋ D2→OD^＋＋ D by the Che...According to a novel electronic ground-state potential energy surface of H2O^＋（X^4 A″）,we calculate the reaction probabilities and the integral cross section for the titled reaction O^＋＋ D2→OD^＋＋ D by the Chebyshev wave packet propagation method.The reaction probabilities in a collision-energy range of 0.0 e V–1.0 e V show an oscillatory structure for the O^＋＋ D2 reaction due to the existence of the potential well.Compared with the results of Martinez et al.,the present integral cross section is large,which is in line with experimental data.展开更多
基金National Natural Science Foundation of China(Grant No.11674198)the Taishan Scholar Project of Shandong Province,China(Grant No.ts201511025)the Science Fund from the Shandong Provincial Laboratory of Biophysics.
文摘We present a state-to-state dynamical calculation on the reaction S++ H2→ SH+ +H based on an accurate X2 A″ potential surface. Some reaction properties, such as reaction probability, integral cross sections, product distribution, etc.,are found to be those with characteristics of an indirect reaction. The oscillating structures appearing in reaction probability versus collision energy are considered to be the consequence of the deep potential well in the reaction. The comparison of the present total integral cross sections with the previous quasi-classical trajectory results shows that the quantum effect is more important at low collision energies. In addition, the quantum number inversion in the rotational distribution of the product is regarded as the result of the heavy–light–light mass combination, which is not effective for the vibrational excitation. For the collision energies considered, the product differential cross sections of the title reaction are mainly concentrated in the forward and backward regions, which suggests that there is a long-life intermediate complex in the reaction process.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11674198 and 11304185)
文摘According to a novel electronic ground-state potential energy surface of H2O^＋（X^4 A″）,we calculate the reaction probabilities and the integral cross section for the titled reaction O^＋＋ D2→OD^＋＋ D by the Chebyshev wave packet propagation method.The reaction probabilities in a collision-energy range of 0.0 e V–1.0 e V show an oscillatory structure for the O^＋＋ D2 reaction due to the existence of the potential well.Compared with the results of Martinez et al.,the present integral cross section is large,which is in line with experimental data.
