Comment on “Role of the Ground State in Electron-Atom Double Ionization”

2004 ◽  
Vol 92 (14) ◽  
Author(s):  
Jamal Berakdar
2006 ◽  
Vol 21 (31n33) ◽  
pp. 2499-2502
Author(s):  
S. Aoyama ◽  
N. Itagaki ◽  
K. Arai ◽  
K. Katō ◽  
M. Oi

t+t clustering in He isotopes is investigated by using two theoretical approaches. A role of the t+t cluster component in the ground state is examined with AMD triple-S, allowing the wider configuration space containing simultaneously the "t+t+valence neutrons" structure and "4 He +valence neutrons" structure. We understand the importance of the t + t component even for the ground state. Further, t + t resonances are investigated with RGM type approach. We obtained many t + t states as resonances near to t + t threshold.


2017 ◽  
Vol 474 (16) ◽  
pp. 2713-2731 ◽  
Author(s):  
Athinoula L. Petrou ◽  
Athina Terzidaki

From kinetic data (k, T) we calculated the thermodynamic parameters for various processes (nucleation, elongation, fibrillization, etc.) of proteinaceous diseases that are related to the β-amyloid protein (Alzheimer's), to tau protein (Alzheimer's, Pick's), to α-synuclein (Parkinson's), prion, amylin (type II diabetes), and to α-crystallin (cataract). Our calculations led to ΔG≠ values that vary in the range 92.8–127 kJ mol−1 at 310 K. A value of ∼10–30 kJ mol−1 is the activation energy for the diffusion of reactants, depending on the reaction and the medium. The energy needed for the excitation of O2 from the ground to the first excited state (1Δg, singlet oxygen) is equal to 92 kJ mol−1. So, the ΔG≠ is equal to the energy needed for the excitation of ground state oxygen to the singlet oxygen (1Δg first excited) state. The similarity of the ΔG≠ values is an indication that a common mechanism in the above disorders may be taking place. We attribute this common mechanism to the (same) role of the oxidative stress and specifically of singlet oxygen, (1Δg), to the above-mentioned processes: excitation of ground state oxygen to the singlet oxygen, 1Δg, state (92 kJ mol−1), and reaction of the empty π* orbital with high electron density regions of biomolecules (∼10–30 kJ mol−1 for their diffusion). The ΔG≠ for cases of heat-induced cell killing (cancer) lie also in the above range at 310 K. The present paper is a review and meta-analysis of literature data referring to neurodegenerative and other disorders.


2020 ◽  
Author(s):  
Jianwei Sun ◽  
Ruiqi Zhang ◽  
Christopher Lane ◽  
Bahadur Singh ◽  
Johannes Nokelainen ◽  
...  

Abstract Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed interest in understanding the nature of high-temperature superconductivity more generally. The low-energy electronic structure of the parent compound NdNiO2, the role of electronic correlations in driving superconductivity, and the possible relationship betweeen the cuprates and the nickelates are still open questions. Here, by comparing LaNiO2 and NdNiO2 systematically within a parameter free density functional framework, all-electron first-principles framework, we reveal the role Nd 4f-electrons in shaping the ground state of pristine NdNiO2. Strong similarities are found between the electronic structures of LaNiO2 and NdNiO2, except for the effects of the 4f-electrons. Hybridization between the Nd 4f and Ni 3d orbitals is shown to significantly modify the Fermi surfaces of various magnetic states. In contrast, the competition between the magnetically ordered phases depends mainly on the gaps in the Ni dx2-y2 band, so that the ground state in LaNiO2 and NdNiO2 turns out to be striking similarity to that of the cuprates. The d - p band-splitting is found to be much larger while the intralayer 3d ion-exchange coupling is smaller in the nickelates compared to the cuprates. Our estimated value of the on-site Hubbard U is similar to that in the cuprates, but the value of the Hund's coupling JH is found to be sensitive to the Nd magnetic moment. The exchange coupling J in NdNiO2 is only half as large as in the curpates, which may explain why Tc in the nickelates is half as large as the cuprates.


2019 ◽  
Vol 26 ◽  
pp. 133
Author(s):  
A. Laoutaris ◽  
I. Madesis ◽  
E. P. Benis ◽  
T. J. M. Zouros

Normalized electron yields of the formation of 2s2p 3,1P states from the metastable states 1s2s 3,1S and from the ground state 1s21S were obtained in 6-18MeV C4+ collisions with H2, He, Ne and Ar gas targets. The method of zero-degree Auger projectile spectroscopy was used to detect electrons emitted in the Auger decay C4+ (2s2p 3,1P) → C5+ (1s) + e-with high resolution. These states are of particular importance in the detailed study of fundamental excitation mechanisms, i.e. electron-nucleus excitation, electron-electron excitation and electron-electron excitation with spin exchange. Currently, the role of the above mechanisms in the production of the 2s2p 3,1P states is investigated utilizing variable 1s2s 3S metastable fraction beams as a function of collision energy and target species. Our latest results are presented.


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