Collision cross sections of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>by<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msup><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mo>+</mml:mo></mml:msup></mml:math>impact at keV energies within time-dependent density-functional theory

Yu, Wandong; Gao, Cong-Zhang; Zhang, Y.; Zhang, F. S.; Hutton, R.; Zou, Yaming; Wei, Bingchen

doi:10.1103/physreva.97.032706

Cited by 12 publications

(11 citation statements)

References 77 publications

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“…In the present study, after systematic analysis, we find that the proton is scattered away in all situations. In addition, as the incident energy of proton belongs to the low energy region, it is found that the primary mechanism of target ionization is electron capture, which accords well with the results found by Yu et al [26] To have a profound and direct dynamical understanding of collision dynamics, we analyze two cases in detail, which are E k0 = 200 eV and E k0 = 300 eV. Figure 3 shows the time evolution of the ionic positions of proton and ions in the ring of cytosine in the x direction for E k0 = 200 eV and E k0 = 300 eV, respectively.…”

Section: Collision Setupsupporting

confidence: 90%

“…The TDDFT-MD approach implemented in the code package PWTELEMAN used here is developed by the Toulouse-Erlangen group. [21][22][23][24] It has been applied as an effective tool in exploring ion-molecule collision dynamics, [25][26][27][28][29][30] nonlinear dynamics in metal and water clusters, and biomolecules. [22,23,[31][32][33] Encouraged by these successful study with TDDFT-MD, we are devoted to investigate the influence of the incident energy of proton on the collision process of cytosine.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical investigations of collision dynamics of cytosine by low-energy (150–1000 eV) proton impact*

Wang

Zhang

et al. 2020

Chinese Phys. B

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Using a real-space real-time implementation of time-dependent density functional theory coupled to molecular dynamics (TDDFT-MD) nonadiabatically, we theoretically study both static properties and collision process of cytosine by 150–1000 eV proton impact in the microscopic way. The calculated ground state of cytosine accords well with experiments. It is found that proton is scattered in any case in the present study. The bond break of cytosine occurs when the energy loss of proton is larger than 22 eV and the main dissociation pathway of cytosine is the breaks of C1N2 and N8H10. In the range of 150 eV ≤ E k ≤ 360 eV, when the incident energy of proton increases, the excitation becomes more violent even though the interaction time is shortened. While in the range of 360 eV < E k ≤ 1000 eV, the excitation becomes less violent as the incident energy of proton increases, indicating that the interaction time dominates mainly. We also show two typical collision reaction channels by analyzing the molecular ionization, the electronic density evolution, the energy loss of proton, the vibration frequency and the scattering pattern detailedly. The result shows that the loss of electrons can decrease the bond lengths of C3N8 and C5N6 while increase the bond lengths of C4H11, C5H12 and C4C5 after the collision. Furthermore, it is found that the peak of the scattering angle shows a little redshift when compared to that of the loss of kinetic energy of proton.

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Section: Collision Setupsupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Theoretical investigations of collision dynamics of cytosine by low-energy (150–1000 eV) proton impact*

Wang

Zhang

et al. 2020

Chinese Phys. B

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“…Thus, for each energy, 9 simulations were performed. It is worth noting that the ECCS calculation method used here is different from the one used in ref 23. In the latter, the ECCS is calculated indirectly, extracting it from the value of electrons absorbed in the wall of the simulation box through absorbing boundary conditions; 24 that is, the projectile crosses the simulation box.…”

Section: ■ Methodsmentioning

confidence: 99%

Time-Dependent Density-Functional Theory for Determining the Electron-Capture Cross Section for Protons Impacting on Atoms and Molecules

et al. 2023

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The use of the Time-Dependent Density-Functional Theory (TDDFT) has increased in the atomic collision field. Calculating the electron-capture cross section (ECCS) for protons is an important question in hadrontherapy and plasma physics, among other areas. In previous studies, it was shown that the approach based on the Local Density Approximation (LDA) fails in the 1−50 keV region, requiring the use of the Optimized Effective Potential (OEP) method. In this work, the ECCS values for 1−50 keV protons impacting on isolated hydrogen, carbon, nitrogen, oxygen, and nitrogenous atoms were determined using the TDDFT. It is shown that adding the Self Interaction Correction to the LDA (LDA-Sic) allows obtaining results close to those provided by the OEP and experiments, with the advantage that the LDA-Sic consumes less computational time. In addition, it was demonstrated that it is imperative to include the spin correction for the specific helium and oxygen cases, in order to get good results for the ECCS using the TDDFT. Theoretical results obtained in this work show excellent agreement with experimental values.

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“…[19][20][21][22][23][24][25][26] In this paper, the TDDFT-MD implemented in the code package PWTELEMAN developed by Toulouse-Erlangen group [27][28][29] is used, which has been applied as an effective tool in exploring ion-molecule collision dynamics. [30][31][32][33] Encouraged by these successful studies, we are devoted to investigating the collision process of cytosine impacted by slow proton in the microscopic way.…”

Section: Introductionmentioning

confidence: 99%

Collision site effect on the radiation dynamics of cytosine induced by proton

Wang¹,

Wang²,

Zhang³

et al. 2022

Chinese Phys. B

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By combing the time-dependent density functional calculations for electrons with molecular dynamics simulations for ions (TDDFT-MD) nonadiabatically in real time, we investigate the microscopic mechanism of collisions between cytosine and low-energy protons with incident energy ranging from 150 eV to 1000 eV. To explore the effects of the collision site and the proton incident energy on irradiation processes of cytosine, two collision sites are specially considered, which are N and O both acting as the proton receptors when forming hydrogen bonds with guanine. Not only the energy loss and the scattering angle of the projectile, but also the electronic and ionic degrees of freedom of the target are identified. It is found that the energy loss of proton increases linearly with the increase of the incident energy in both situations, which are 14.2% and 21.1% of the incident energy respectively. However, the scattering angles show different behaviors in these two situations when the incident kinetic energy increases. When proton collides with O, the scattering angle of proton is larger and the energy lost is more, while proton captures less electrons from O. The calculated fragment mass distribution shows the high counts of the fragment mass of 1, implying the production of H+ fragment ion from cytosine even for proton with the incident energy lower than keV. Furthermore, the calculated results show that N on cytosine is easier to be combined with low-energy protons to form NH bonds than O.

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Collision cross sections ofN2byH+impact at keV energies within time-dependent density-functional theory

Cited by 12 publications

References 77 publications

Theoretical investigations of collision dynamics of cytosine by low-energy (150–1000 eV) proton impact*

Theoretical investigations of collision dynamics of cytosine by low-energy (150–1000 eV) proton impact*

Time-Dependent Density-Functional Theory for Determining the Electron-Capture Cross Section for Protons Impacting on Atoms and Molecules

Collision site effect on the radiation dynamics of cytosine induced by proton

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