The low-energy mutual neutralization(MN)reactions Na^(+)+H^(-)→Na(nl)+H have been studied by employing the full quantum-mechanical molecular-orbital close-coupling(QMOCC)method over a wide energy range of 10^(-3)-10^...The low-energy mutual neutralization(MN)reactions Na^(+)+H^(-)→Na(nl)+H have been studied by employing the full quantum-mechanical molecular-orbital close-coupling(QMOCC)method over a wide energy range of 10^(-3)-10^(3) e V/u.Total and state-selective cross sections have been investigated and compared with the available theoretical and experimental data,and the state-selective rate coefficients for the temperature range of 100-10000 K have been obtained.In the present work,all the necessary highly excited states are included,and the influences of rotational couplings and 10 active electrons are considered.It is found that in the energy below 10 e V/u,the Na(4s)state is the most dominant exit state with a contribution of approximately 78%to the branch fraction,which is in best agreement with the experimental data.For energies above 10 e V/u,the MN total cross section is larger than those obtained in other theoretical calculations and shows a slow decreasing trend because the main exit states change,when the energy is above 100 e V/u,the dominant exit state becomes the Na(3p)state,while the Na(4s)state becomes the third most important exit state.The datasets presented in this paper,including the potential energy curve,the radial and rotational couplings,the total and state-selective cross sections,are openly available at https://doi.org/10.57760/sciencedb.j00113.00112.展开更多
The nonradiative charge-transfer processes of Be3+(1s)/B4+(1s)colliding with He(1s2)are investigated by the quantum-mechanical molecular orbital close-coupling(QMOCC)method from 10 eV/u to 1800 eV/u.Total and state-se...The nonradiative charge-transfer processes of Be3+(1s)/B4+(1s)colliding with He(1s2)are investigated by the quantum-mechanical molecular orbital close-coupling(QMOCC)method from 10 eV/u to 1800 eV/u.Total and state-selective cross sections are obtained and compared with other results available.Although the incident ions have the same number of electrons and collide with the same target,their cross sections are different due to the differences in molecular structure.For Be3+(1s)+He(1s2),only single-electron-capture(SEC)states are important and the total cross sections have a broad maximum around E=150 eV/u.While for B4+(1s)+He(1s2),both the SEC and double-electron-capture(DEC)processes are important,and the total SEC and DEC cross sections decrease rapidly with the energy decreasing.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.12204288,11934004,and 12203106)。
文摘The low-energy mutual neutralization(MN)reactions Na^(+)+H^(-)→Na(nl)+H have been studied by employing the full quantum-mechanical molecular-orbital close-coupling(QMOCC)method over a wide energy range of 10^(-3)-10^(3) e V/u.Total and state-selective cross sections have been investigated and compared with the available theoretical and experimental data,and the state-selective rate coefficients for the temperature range of 100-10000 K have been obtained.In the present work,all the necessary highly excited states are included,and the influences of rotational couplings and 10 active electrons are considered.It is found that in the energy below 10 e V/u,the Na(4s)state is the most dominant exit state with a contribution of approximately 78%to the branch fraction,which is in best agreement with the experimental data.For energies above 10 e V/u,the MN total cross section is larger than those obtained in other theoretical calculations and shows a slow decreasing trend because the main exit states change,when the energy is above 100 e V/u,the dominant exit state becomes the Na(3p)state,while the Na(4s)state becomes the third most important exit state.The datasets presented in this paper,including the potential energy curve,the radial and rotational couplings,the total and state-selective cross sections,are openly available at https://doi.org/10.57760/sciencedb.j00113.00112.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11774344,11474033,and 11574326)the National Key Research and Development Program of China(Grant No.2017YFA0402300).
文摘The nonradiative charge-transfer processes of Be3+(1s)/B4+(1s)colliding with He(1s2)are investigated by the quantum-mechanical molecular orbital close-coupling(QMOCC)method from 10 eV/u to 1800 eV/u.Total and state-selective cross sections are obtained and compared with other results available.Although the incident ions have the same number of electrons and collide with the same target,their cross sections are different due to the differences in molecular structure.For Be3+(1s)+He(1s2),only single-electron-capture(SEC)states are important and the total cross sections have a broad maximum around E=150 eV/u.While for B4+(1s)+He(1s2),both the SEC and double-electron-capture(DEC)processes are important,and the total SEC and DEC cross sections decrease rapidly with the energy decreasing.
