The dynamics of C+H_(2)→H+CH reaction is theoretically studied using the quasiclassical trajectory and quantum mechanical wave packet methods.The analysis of reaction probabilities,integral cross sections,and rate co...The dynamics of C+H_(2)→H+CH reaction is theoretically studied using the quasiclassical trajectory and quantum mechanical wave packet methods.The analysis of reaction probabilities,integral cross sections,and rate coefficients reveal the essential Coriolis coupling effects in the quantum mechanical wave packet calculations.The calculated polarizationdependent differential cross section,P(θ_(r))and P(Φ_(r))show that the j'of product rotational angular momentum is not only aligned along the y axis and the direction of the vector x+z,but also strongly oriented along the positive y axis.展开更多
A new London-Eyring-Polanyi-Sato potential energy surface is employed in this work to study the stereo properties of the O （^3p） ＋ CH4 → H ＋ OCH3 reaction in its rovibrationally ground state using the quasiclass...A new London-Eyring-Polanyi-Sato potential energy surface is employed in this work to study the stereo properties of the O （^3p） ＋ CH4 → H ＋ OCH3 reaction in its rovibrationally ground state using the quasiclassical trajectory method （QCT）. Our calculations are performed at a range of collision energies, Ec = 1.5 eV^-3.5 eV, and the excitation function obtained by the QCT method accords well with the experimental data. The product rotational polarization is calculated, and the product shows a strong rotational polarization in the centre-of-mass coordinate system. The orientation of the product rotational angular momenta is sensitive to the increase in collision energy, and the alignment of the product rotational angular momenta shows some of the properties of the heavy heavy-light mass combination reactions. In the isotopic substituted reaction study, when the H atoms in methane are replaced by D atoms, the rotational polarization is obviously reduced. The polarization-dependent differential cross section is also studied by this QCT calculation to provide detailed information about the rotational alignment and orientation of the product.展开更多
A theoretical study of the stereodynamics for reaction O(1D) + CH4→OH + CH3 has been carried out using the quasiclassical trajectory method(QCT) on a potential energy surface structured by Gonzalez et al. The integra...A theoretical study of the stereodynamics for reaction O(1D) + CH4→OH + CH3 has been carried out using the quasiclassical trajectory method(QCT) on a potential energy surface structured by Gonzalez et al. The integral cross sections(ICSs), differential cross sections(DCSs) and product rotational angular momentum polarization have been calculated. With the collision energy increasing, the ICS decreases. There is no threshold energy, because no barrier is found on the minimum energy path. The DCS results show that the backward and forward scatterings exist at the same time. With the collision energy increasing, the dominant rotation of the product changes from the right-handed direction to the left-handed direction in planes parallel to the scattering plane. In the isotopic effect study, the decrease of the mass factor weakens the polarization degree of the rotational angular momentum vectors of the products.展开更多
The analytical potential energy function of HDO is constructed at first using the many-body expansion method. The reaction dynamics of O＋HD （v = 0, j = 0） in five product channels are all studied by quasi-classical...The analytical potential energy function of HDO is constructed at first using the many-body expansion method. The reaction dynamics of O＋HD （v = 0, j = 0） in five product channels are all studied by quasi-classical trajectory （QCT） method. The results show that the long-lived complex compound HDO is the dominant product at low collision energy. With increasing collision energy, O＋HD → OH＋D and O＋HD → OD＋H exchange reactions will occur with remarkable characteristics, such as near threshold energies, different reaction probabilities, and different reaction cross sections, implying the isotopic effect between H and D. With further increasing collision energy （e.g., up to 502.08 kJ/mol）, O＋HD → O＋H＋D will occur and induce the complete dissociation into single O, H, and D atoms.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11904394 and 12004216)the Natural Science Foundation of Shandong Province,China(Grant No.ZR2020QA064)。
文摘The dynamics of C+H_(2)→H+CH reaction is theoretically studied using the quasiclassical trajectory and quantum mechanical wave packet methods.The analysis of reaction probabilities,integral cross sections,and rate coefficients reveal the essential Coriolis coupling effects in the quantum mechanical wave packet calculations.The calculated polarizationdependent differential cross section,P(θ_(r))and P(Φ_(r))show that the j'of product rotational angular momentum is not only aligned along the y axis and the direction of the vector x+z,but also strongly oriented along the positive y axis.
基金supported by the National Natural Science Foundation of China (Grant Nos. 10604012 and 10974023)the Program for Liaoning Excellent Talentsin University,China (Grant No. LJQ2012002)
文摘A new London-Eyring-Polanyi-Sato potential energy surface is employed in this work to study the stereo properties of the O （^3p） ＋ CH4 → H ＋ OCH3 reaction in its rovibrationally ground state using the quasiclassical trajectory method （QCT）. Our calculations are performed at a range of collision energies, Ec = 1.5 eV^-3.5 eV, and the excitation function obtained by the QCT method accords well with the experimental data. The product rotational polarization is calculated, and the product shows a strong rotational polarization in the centre-of-mass coordinate system. The orientation of the product rotational angular momenta is sensitive to the increase in collision energy, and the alignment of the product rotational angular momenta shows some of the properties of the heavy heavy-light mass combination reactions. In the isotopic substituted reaction study, when the H atoms in methane are replaced by D atoms, the rotational polarization is obviously reduced. The polarization-dependent differential cross section is also studied by this QCT calculation to provide detailed information about the rotational alignment and orientation of the product.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.21271037 and 10974023)
文摘A theoretical study of the stereodynamics for reaction O(1D) + CH4→OH + CH3 has been carried out using the quasiclassical trajectory method(QCT) on a potential energy surface structured by Gonzalez et al. The integral cross sections(ICSs), differential cross sections(DCSs) and product rotational angular momentum polarization have been calculated. With the collision energy increasing, the ICS decreases. There is no threshold energy, because no barrier is found on the minimum energy path. The DCS results show that the backward and forward scatterings exist at the same time. With the collision energy increasing, the dominant rotation of the product changes from the right-handed direction to the left-handed direction in planes parallel to the scattering plane. In the isotopic effect study, the decrease of the mass factor weakens the polarization degree of the rotational angular momentum vectors of the products.
基金Project supported by the National Natural Science Foundation of China (Grant No 10676022)
文摘The analytical potential energy function of HDO is constructed at first using the many-body expansion method. The reaction dynamics of O＋HD （v = 0, j = 0） in five product channels are all studied by quasi-classical trajectory （QCT） method. The results show that the long-lived complex compound HDO is the dominant product at low collision energy. With increasing collision energy, O＋HD → OH＋D and O＋HD → OD＋H exchange reactions will occur with remarkable characteristics, such as near threshold energies, different reaction probabilities, and different reaction cross sections, implying the isotopic effect between H and D. With further increasing collision energy （e.g., up to 502.08 kJ/mol）, O＋HD → O＋H＋D will occur and induce the complete dissociation into single O, H, and D atoms.
