Theoretical studies of the spectral characteristics and electron impact dynamics of Ti XXI placed in the hot dense regimes

Chen, Zhan-Bin; Zhao, G. P.; Qi, Y. Y.

doi:10.1016/j.elspec.2022.147283

Cited by 10 publications

(2 citation statements)

References 23 publications

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“…where P nκ ðrÞ and Q nκ refer to the larger and smaller components of the single electron radial functions, χ κm represents the spinor spherical harmonic function, and the variables n, κ and m denote the principal quantum number, the relativistic angular quantum number, and the magnetic quantum number, respectively. In the relativistic self-consistent field calculations [43,44], the optimization of both the Dirac radial functions and configuration mixing coefficients is based on the Dirac-Coulomb Hamiltonian (as shown in Equation 3). Once the radial orbitals are determined, the relativistic configuration interaction (RCI) can be performed to include the high-order relativistic effects, such as the Breit interaction, QED effect, and the finite-nuclear-size effect.…”

Section: Mcdf Methods For the Energy Level And Wave Functionmentioning

confidence: 99%

State‐selected photo‐recombination cross sections of H‐like ions in the KLL resonant energy range

Ma,

Chu

2023

Int J of Quantum Chemistry

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We theoretically study the state‐selected photo‐recombination process of highly charged ions using the close‐coupling approximation and the full relativistic Dirac R‐matrix method combined with the Dirac Atomic R‐matrix Codes (DARC). Focusing on the interference between the direct and indirect processes and the relativistic effects on the spin‐orbit splitting, we calculate the total and partial photo‐recombination cross sections of the H‐like Ne, Cl, Fe, and Kr ions. The energies of the incident electrons are considered as in the resonant regions, in which the initial state is the ground state of the H‐like ions and the recombined states includes the ground state and six lower excited states , and of the He‐like ions. We utilize the multi‐configuration Dirac‐Fock method to calculate the target state wavefunctions, transition energies, and transition probabilities of both the one‐electron one‐photon (OEOP) and two‐electron one‐photon (TEOP) transitions from the resonant captured states to the recombined states. By analyzing the calculated atomic data, we identify all resonant peaks in each partial photo‐recombination process, and our results agree well with the available results in literature. Our study reveals a significant interference effect in the photo‐recombination cross sections, especially in the partial cross sections. Moreover, we present the eigenphase as a function of the electron energy for each partial photo‐recombination channel.

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Section: Mcdf Methods For the Energy Level And Wave Functionmentioning

confidence: 99%

State‐selected photo‐recombination cross sections of H‐like ions in the KLL resonant energy range

Ma,

Chu

2023

Int J of Quantum Chemistry

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“…From the above description it is evident that when performing electron collision ionization calculations on large molecules, the interaction between electrons and the many-body effect of the electron cloud inside the molecule, the dynamics of the molecules such as vibration, rotation, and interactions can make the calculations very complex. This requires a lot of computational resources and is very time-consuming, which is different from the process of electrons colliding with individual atoms or ions [18,19]. For example, when determining the Q c of the complex molecule C 5 F 10 O, the total central processing unit (CPU) time required for quantum chemical computation is about 2600 h [20].…”

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confidence: 99%

Investigation of the cross sections for electron collision ionization of complex molecules

Chen

2024

Int J of Quantum Chemistry

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An accurate and computationally efficient determination of the cross sections for electron collision ionization of molecules has various applications, such as plasma physics and atmospheric science. In the case of large molecules, ab initio calculations are often difficult and time‐consuming. Here, we develop a feed forward neural network to predict the electron impact ionization cross sections of complex molecules. The training (predicting) set in the method consists of a series of theoretical ionization cross sections for small (large) molecules obtained from the combined model, which integrates the Binary‐Encounter‐Bethe and Deutsch‐Märk models. Several complex systems or targets involving electron collision ionization are evaluated, including molecules such as CH, CH, CH, CH, C, CHO, and CHO. The root mean square errors of the trained and predicted cross sections by the neural network (compared to the values from the combined model) are found to be approximately .0086 and .0930 (in 10 cm), respectively, (using the CHO molecule as an example), indicating our results are very high accuracy. The excellent agreement between the predicted values and the actual values indicates that the neural network is a practical and powerful tool for determining the electron collision ionization cross sections of complex molecules and can provide valuable insights into the dynamics process. Apart from its fundamental importance, this study has far‐reaching implications for gas discharge, low‐temperature plasmas, and fusion edge plasmas and so forth.

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Investigation of the Photoionization Process of Highly Charged Ions Under Non-ideal Classical Plasma Conditions

Chen

2023

Few-Body Syst

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Theoretical studies of the spectral characteristics and electron impact dynamics of Ti XXI placed in the hot dense regimes

Cited by 10 publications

References 23 publications

State‐selected photo‐recombination cross sections of H‐like ions in the KLL resonant energy range

State‐selected photo‐recombination cross sections of H‐like ions in the KLL resonant energy range

Investigation of the cross sections for electron collision ionization of complex molecules

Investigation of the Photoionization Process of Highly Charged Ions Under Non-ideal Classical Plasma Conditions

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