相关论文: Effect of chlorination on positron binding to hydr…
Positron binding energies in halogenated hydrocarbons are calculated \emph{ab initio} using many-body theory. For chlorinated molecules, including planars for which the interaction is highly anisotropic, very good to excellent agreement…
The model-potential approach previously developed by the authors to study positron interactions with molecules is used to calculate the positron binding energy for $n$-alkanes (C$_n$H$_{2n+2}$) and the corresponding cycloalkanes…
A model-potential approach to calculating positron-molecule binding energies and annihilation rates is developed. Unlike existing ab initio calculations, which have mostly been applied to strongly polar molecules, the present methodology…
A model-potential approach has been developed to study positron interactions with molecules. Binding energies and annihilation rates are calculated for positron bound states with a range of alkane molecules, including rings and isomers. The…
Positron binding in parabenzoquinone is studied using \textit{ab initio} many-body theory. The effects of electron-positron correlations including polarization, virtual positronium formation and positron-hole repulsion, as well as those of…
Calculations of the positron binding energies to all atoms in the periodic table are presented and atoms where the positron-atom binding actually exists are identified. The results of these calculations and accurate calculations of other…
Positrons bind to molecules leading to vibrational excitation and spectacularly enhanced annihilation. Whilst positron binding energies have been measured via resonant annihilation spectra for $\sim$90 molecules in the past two decades, an…
A model for positron binding to polar molecules is considered by combining the dipole potential outside the molecule with a strongly repulsive core of a given radius. Using existing experimental data on binding energies leads to…
Enhanced positron annihilation on polyatomic molecules is a long-standing and complex problem. We report the results of calculations of resonant positron annihilation on methyl halides. A free parameter of our theory is the positron binding…
Today, the electron affinity is experimentally well known for most of the elements and is a useful guideline for developing ab initio computational methods. However, the measurements of isotope shifts on the electron affinity are limited by…
We present the positron coupled cluster singles and doubles (POS-CCSD) method to calculate positron binding energies in molecules. This framework treats electrons and positrons on an equal footing and includes up to simultaneous…
A new relativistic method for calculation of positron binding to atoms is presented. The method combines a configuration interaction treatment of the valence electron and the positron with a many-body perturbation theory description of…
Mijnarends et al. [J. Phys. Condens. Matter {\bf 10}, 10383 (1998)] contested the best existing calculations of positron annihilation rates in jellium and crystal lattices, pointing in this way at deficiencies of existing theories of…
Calculations of the relaxation energy, contact pair-correlation function, and annihilating-pair momentum density for a single positron immersed in a homogeneous electron gas are presented. We achieve an accurate description of the…
The effect of polaron formation on the ground state of excitons, trions and biexcitons confined in CsPbBr$_3$ nanocrystals is studied in the framework of effective mass Hamiltonians, using a Haken-like (Bajaj) potential for carrier-phonon…
Positron binding energies in the negative ions H$^-$, F$^-$, Cl$^-$ and Br$^-$, and the closed-shell atoms Be, Mg, Zn and Ca, are calculated via a many-body theory approach developed by the authors [J.~Hofierka \emph{et al.} Nature~{\bf…
A new approach for determining the binding energies of charged particles, such as ions and electrons, on dielectric surfaces in cryogenic liquids is introduced. The experimental technique outlined in this paper is employed to observe the…
The proton analyzing power in carbon has been measured for energies of 82 to 217 MeV and proton scattering angles of 5 to 41 degrees. The measurements were carried out using polarized protons from the elastic scattering H(pol. e, pol. p)…
A model-potential method is employed to calculate binding, elastic scattering, and annihilation of positrons for a number of atoms and small nonpolar molecules, namely, Be, Mg, He, Ar, H$_2$, N$_2$, Cl$_2$, and CH$_4$. The model potential…
Recent laboratory measurements have confirmed that chemical desorption (desorption of products due to exothermic surface reactions) can be an efficient process. The impact of including this process into gas-grain chemical models entirely…