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Register a new userFull correlation single-particle positron potentials for a positron and a positronium interacting with atoms
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In this work we define single-particle potentials for a positron and a positronium atom interacting with light atoms (H, He, Li and Be) by inverting a single-particle Schrodinger equation. For this purpose, we use accurate energies and positron densities obtained from the many-body wavefunction of the corresponding positronic systems. The introduced potentials describe the exact correlations for the calculated systems including the formation of a positronium atom. We show that the scattering lengths and the low-energy s-wave phase shifts from accurate many-body calculations are well accounted for by the introduced potential. We also calculate self-consistent two-component density-functional theory positron potentials and densities for the bound positronic systems within the local density approximation. They are in a very good agreement with the many-body results, provided that the finite-positron-density electron-positron correlation potential is used, and they can also describe systems comprising a positronium atom. We argue that the introduced single-particle positron potentials defined for single molecules are transferable to the condensed phase when the inter-molecular interactions are weak. When this condition is fulfilled, the total positron potential can be constructed in a good approximation as the superposition of the molecular potentials.
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We investigate the modeling of positronium (Ps) states and their pick-off annihilation trapped at open volumes pockets in condensed molecular matter. Our starting point is the interacting many-body system of Ps and a He atom because it is the smallest entity that can mimic the energy gap between the highest occupied and lowest unoccupied molecular orbitals of molecules and yet the the many-body structure of the HePs system can be calculated accurately enough. The exact-diagonalization solution of the HePs system enables us to construct a pair-wise full-correlation single-particle potential for the Ps-He interaction and the total potential in solids is obtained as a superposition of the pair-wise potentials. We study in detail Ps states and their pick-off annihilation rates in voids inside solid He and analyse experimental results for Ps-induced voids in liquid He obtaining the radii of the voids. More importantly, we generalize our conclusions by testing the validity of the Tao-Eldrup model, widely used to analyse ortho-Ps annihilation measurements for voids in molecular matter, against our theoretical results for the solid He. Moreover, we discuss the influence of the partial charges of polar molecules and the strength of the van der Waals interaction on the pick-off annihilation rate.
This paper studies the gamma-ray spectra of positron annihilation processes in a series of molecules. The results show that the average valence electron energy of the molecules has a linear correlation with the full width at half maximum (FWHM) of the gamma-ray spectra. In addition, we defined a new physical quantity Average Doppler Shift (ADS), which can be used as the eigenvalue to describe the characteristics of the gamma-ray spectra. Since ADS contains all the information about the gamma-ray spectra, it can more accurately represent the characteristics of the gamma-ray spectra. For a series of molecules, this paper compares the ADS and FWHM of their gamma-ray spectra and the average valence electron energy. The results show that ADS has a linear correlation with the average valence electron energy and the FWHM. Further, this proves that the annihilation mainly occurs on valence electrons, and it also illustrates that the ADS has certain applicability. It is expected that this will provide us with a deeper understanding of the positron annihilation process.
The many-body system comprising a He nucleus, three electrons, and a positron has been studied using the exact diagonalization technique. The purpose has been to clarify to which extent the system can be considered as a distinguishable positronium (Ps) atom interacting with a He atom and, thereby, to pave the way to a practical atomistic modeling of Ps states and annihilation in matter. The maximum value of the distance between the positron and the nucleus is constrained and the Ps atom at different distances from the nucleus is identified from the electron and positron densities, as well as from the electron-positron distance and center-of-mass distributions. The polarization of the Ps atom increases as its distance from the nucleus decreases. A depletion of the He electron density, particularly large at low density values, has been observed. The ortho-Ps pick-off annihilation rate calculated as the overlap of the positron and the free He electron densities has to be corrected for the observed depletion, specially at large pores/voids.
We study the photoionization properties of the C_60 versus C_240 molecule in a spherical jellium frame of density functional method. Two different approximations to the exchange-correlation (xc) functional are used: (i) The Gunnerson-Lundqvist parametrization [Phys. Rev. B 13, 4274 (1976)] with an explicit correction for the electron self-interaction (SIC) and (ii) a gradient-dependent augmentation of (i) by using the van Leeuwen and Baerends model potential [Phys. Rev. A 49, 2421 (1994)], in lieu of SIC, to implicitly restore electrons asymptotic properties. Ground state results from the two schemes for both molecules show differences in the shapes of mean-field potentials and bound-level properties. The choice of a xc scheme also significantly alters the dipole single-photoionization cross sections obtained by an abinitio method that incorporates linear-response dynamical correlations. Differences in the structures and ionization responses between C_60 and C_240 uncover the effect of molecular size on the underlying physics. Analysis indicates that the collective plasmon resonances with the gradient-based xc-option produce results noticeably closer to the experimental data available for C_60.
It is demonstrated that in photoabsorption by endohedral atoms some atomic Giant resonances are almost completely destroyed while the others are totally preserved due to different action on it of the fullerenes shell. As the first example we discuss the 4d10 Giant resonance in Xe@C60 whereas as the second serves the Giant autoionization resonance in Eu@C60. The qualitative difference comes from the fact that photoelectrons from the 4d Giant resonance has small energies (tens of eV) and are strongly reflected by the C60 fullerenes shell. As to the Eu@C60, Giant autoionization leads to fast photoelectrons (about hundred eV) that go out almost untouched by the C60 shell. As a result of the outgoing electrons energy difference the atomic Giant resonances will be largely destroyed in A@C60 while the Giant autoionization resonance will be almost completely preserved. Thus, on the way from Xe@C60 Giant resonance to Eu@C60 Giant autoionization resonance the oscillation structure should disappear. Similar will be the decrease of oscillations on the way from pure Giant to pure Giant autoionization resonances for the angular anisotropy parameters. At Giant resonance frequencies the role of polarization of the fullerenes shell by the incoming photon beam is inessential. Quite different is the situation for the outer electrons in Eu@C60, the photoionization of which will be also considered.
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