相关论文: The existence of a 2Po excited state for the e+Ca …
The Configuration Interaction method is applied to investigate the possibility of positron binding to the metastable beryllium (1s^22s2p 3Po) state. The largest calculation obtained an estimated energy that was unstable by 0.00014 Hartree…
Calculations of the positron-Li system were performed using the Stochastic Variational Method and yielded a minimum energy of -7.53208 Hartree for the L=0 ground state. Unlike previous calculations of this system, the system was found to be…
Configuration Interaction (CI) calculations on the ground state of the C atom are carried out using a small basis set of Slater orbitals [7s6p5d4f3g]. The configurations are selected according to their contribution to the total energy. One…
The Configuration Interaction (CI) method is applied to the calculation of the structures of a number of positron binding systems, including e+Be, e+Mg, e+Ca and e+Sr. These calculations were carried out in orbital spaces containing about…
The total energies of twenty eight bound S-, P-, D-, F-, G-, H-, and I-states in the three-electron systems Li atom and Be+ ion, respectively, are determined with the use of the Configuration Interaction (CI) with Slater orbitals and L-S…
The projection method is used to demonstrate the existence of positron attachment to three doubly excited states of helium. The e^+He(2s^2 1Se), e^+He(3s^2 1Se), and the e^+He(2s2p 3Po) states have binding energies of 0.447eV, 0.256eV and…
The electronic structure of the ICl+ molecular ion is investigated by using high-level multireference configuration interaction (MRCI) method. To improve computational accuracy, Davidson corrections, spin-orbit coupling (SOC), and…
Using the polarisation labelling spectroscopy, we performed the detailed analysis of the level structure of excited electronic states of the $^{39}$KCs molecule in the excitation energy interval between 17500~cm$^{-1}$ and 18600~cm$^{-1}$…
The calcium isotopes are an ideal system to investigate the evolution of shell structure and magic numbers. Although the properties of surface nucleons in calcium have been well studied, probing the structure of deeply bound nucleons…
We calculate accurate potential energy curves for a ground-state He$^+$ ion interacting with a He atom in the lowest-energy metastable $^3\!S$ electronic state. We employ the full configuration interaction method, equivalent to exact…
In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states' accuracies become…
The authors present a technique using variational Monte Carlo to solve for excited states of electronic systems. The technique is based on enforcing orthogonality to lower energy states, which results in a simple variational principle for…
The binding energies of the excited states of positronium are calculated using the two body Dirac equations of constraint formalism. The results from nonperturbative evaluation are compared to those from perturbative evaluation. The…
We present a comprehensive study of electron collisions with calcium atoms by using the convergent \emph{B}-spline \emph{R}-matrix method. Elastic, excitation, and ionization cross sections were obtained for all transitions between the…
The excitation of the carbon $2^+$ state at 4.439 MeV by $70-150$ MeV electron impact and its subsequent decay to the ground state by photon emission is described within the distorted-wave Born approximation. The transition densities are…
The Configuration Interaction (CI) method using a very large Laguerre orbital basis is applied to the calculation of the He ground state. The largest calculations included a minimum of 35 radial orbitals for each l ranging from 0 to 12…
Polyelectrolytes, such as polyacrylic acid (PAA), can effectively mitigate $\mathrm{CaCO_3}$ scale formation. Despite their success as antiscalants, the underlying mechanism of $\mathrm{Ca^{2+}}$ binding to polyelectrolyte chains remains…
We present systematic calculations of energy levels of the $1s^22l$ and $1s2l2l'$ states of ions along the lithium isoelectronic sequence from carbon till chlorine. The calculations are performed by using the…
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained by specifying both the average and standard deviation. The…
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…