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Coriolis Coupling Influence on the H+LiH Reaction
Zhai, Hongsheng,Li, Wenliang,Liu, Yufang Korean Chemical Society 2014 Bulletin of the Korean Chemical Society Vol.35 No.1
We have reported the reaction probability, integral reaction cross section, and rate constant for the title system calculated with the aid of a time-dependent wave packet approach. The ab initio potential energy surface (PES) of Prudente et al. (Chem. Phys. Lett. 2009, 474, 18) is employed for the purpose. The calculations are carried out over the collision energy range of 0.05-1.4 eV for the two reaction channels of H + LiH ${\rightarrow}$ Li + $H_2$ and $H_b$ + $LiH_a$ ${\rightarrow}$ $LiH_b$ + $H_a$. The Coriolis coupling (CC) effect are taken into account. The importance of including the Coriolis coupling quantum scattering calculations are revealed by the comparison between the Coriolis coupling and the centrifugal sudden (CS) approximation calculations.
Coriolis Coupling Influence on the H+LiH Reaction
Hongsheng Zhai,Wenliang Li,Yufang Liu 대한화학회 2014 Bulletin of the Korean Chemical Society Vol.35 No.1
We have reported the reaction probability, integral reaction cross section, and rate constant for the title system calculated with the aid of a time-dependent wave packet approach. The ab initio potential energy surface (PES) of Prudente et al. (Chem. Phys. Lett. 2009, 474, 18) is employed for the purpose. The calculations are carried out over the collision energy range of 0.05-1.4 eV for the two reaction channels of H + LiH → Li + H₂and H b + LiH a → H b + LH a. The Coriolis coupling (CC) effect are taken into account. The importance of including the Coriolis coupling quantum scattering calculations are revealed by the comparison between the Coriolis coupling and the centrifugal sudden (CS) approximation calculations.
The Influence of Collision Energy on the Reaction H+HS→H<sub>2</sub>+S
Liu, Yanlei,Zhai, Hongsheng,Zhu, Zunlue,Liu, Yufang Korean Chemical Society 2013 Bulletin of the Korean Chemical Society Vol.34 No.11
Quasi-classical trajectory calculations have been carried out for the reaction H+HS by using the newest triplet 3A" potential energy surface (PES). The effects of the collision energy and reagent initial rotational excitation are studied. The cross sections and thermal rate constants for the title reaction are calculated. The results indicate that the integral cross sections (ICSs) are sensitive to the collision energy and almost independent to the initial rotational states. The ro-vibrational distributions for the product $H_2$ at different collision energies are presented. The investigations on the vector correlations are also performed. It is found that the collision energies play a postive role on the forward scatter of the product molecules. There is a negative influence on both the alignment and orientation of the product angular momentum for low collision energy at low energy region. Whereas the influence of collision energy is not obvious at high energy region.
Qin, Chaochao,Zhai, Hongsheng,Zhang, Xianzhou,Liu, Yufang Korean Chemical Society 2014 Bulletin of the Korean Chemical Society Vol.35 No.11
We theoretically investigated the coherent control of Autler-Townes splitting in photoelectron spectroscopy of K2 molecule within an ultrafast laser pulse by solving the time-dependent Schrodinger equation using a quantum wave packet method. It was theoretically shown that we can manipulate the splitting of photoelectron spectroscopy by altering the laser intensity. Furthermore, it was found that the percentages of each peak in photoelectron spectroscopy can be controlled by changing the envelope of the laser pulse.
Chaochao Qin,Hongsheng Zhai,Xianzhou Zhang,Yufang Liu 대한화학회 2014 Bulletin of the Korean Chemical Society Vol.35 No.11
We theoretically investigated the coherent control of Autler-Townes splitting in photoelectron spectroscopy of K2 molecule within an ultrafast laser pulse by solving the time-dependent Schrodinger equation using a quantum wave packet method. It was theoretically shown that we can manipulate the splitting of photoelectron spectroscopy by altering the laser intensity. Furthermore, it was found that the percentages of each peak in photoelectron spectroscopy can be controlled by changing the envelope of the laser pulse.
The Influence of Collision Energy on the Reaction H+HS→H2+S
Yanlei Liu,Hongsheng Zhai,Zunlue Zhu,Yufang Liu 대한화학회 2013 Bulletin of the Korean Chemical Society Vol.34 No.11
Quasi-classical trajectory calculations have been carried out for the reaction H+HS by using the newest triplet 3A" potential energy surface (PES). The effects of the collision energy and reagent initial rotational excitation are studied. The cross sections and thermal rate constants for the title reaction are calculated. The results indicate that the integral cross sections (ICSs) are sensitive to the collision energy and almost independent to the initial rotational states. The ro-vibrational distributions for the product H2 at different collision energies are presented. The investigations on the vector correlations are also performed. It is found that the collision energies play a postive role on the forward scatter of the product molecules. There is a negative influence on both the alignment and orientation of the product angular momentum for low collision energy at low energy region. Whereas the influence of collision energy is not obvious at high energy region.