Convergence of CI single center calculations of positron-atom interactions

The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of binding energy, phase shift and annihilation rate with respect to the maximum angular momentum of the orbital basis for the e^+Cu and PsH bound states, and the e^+-H scattering system were completed. The annihilation rates converge very slowly with angular momentum, and moreover the convergence with radial basis dimension appears to be slower for high angular momentum. A number of methods of completing the partial wave sum are compared, an approach based on a Delta X_J = a/(J + 1/2)^n + b/(J + 1/2)^(n+1) form (with n = 4 for phase shift (or energy) and n = 2 for the annihilation rate) seems to be preferred on considerations of utility and underlying physical justification.Comment: 23 pages preprint RevTeX, 11 figures, submitted to PR

The existence of a 2Po excited state for the e+Ca system

The Configuration Interaction method is used to demonstrate that there is an electronically stable state of positronic calcium with an orbital angular momentum of L=1. This prediction relies on the use of an asymptotic series to estimate the variational limit of the energy. The best estimate of the binding energy is 37 meV. A discussion of the structure of the system is also presented.Comment: 4 pages, 2 figures, in press PR

The higher-order C_n dispersion coefficients for hydrogen

The complete set of 2nd, 3rd and 4th order van der Waals coefficients, C_n up to n=32 for the H(1s)-H(1s) dimer are computed using pseudo-states to evaluate the appropriate sum rules. A study of the convergence pattern for n<=16 indicates that all the C_n (n<=16) coefficients are accurate to 13 significant digits. The relative size of the 4th-order C^4_n to the 2nd-order C^2_n coefficients is seen to increase as n increases and at n=32 the 4th-order term is actually larger.Comment: 5 pages under review PR

Configuration Interaction calculations of positron binding to Be(3Po)

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 with respect to the Ps + Be^+(2s) lowest dissociation channel. It is likely that positron binding to parent states with non-zero angular momentum is inhibited by centrifugal barriers.Comment: 12 pages, 2 figures, Elsevier tex format, In press Nucl.Instrum.Meth.Phys.Res.B positron issu

Positronic complexes with unnatural parity

The structure of the unnatural parity states of PsH, LiPs, NaPs and KPs are investigated with the configuration interaction and stochastic variational methods. The binding energies (in hartree) are found to be 8.17x10-4, 4.42x10-4, 15.14x10-4 and 21.80x10-4 respectively. These states are constructed by first coupling the two electrons into a configuration which is predominantly 3Pe, and then adding a p-wave positron. All the active particles are in states in which the relative angular momentum between any pair of particles is at least L = 1. The LiPs state is Borromean since there are no 3-body bound subsystems (of the correct symmetry) of the (Li+, e-, e-, e+) particles that make up the system. The dominant decay mode of these states will be radiative decay into a configuration that autoionizes or undergoes positron annihilation.Comment: 10 pages RevTeX, 6 figures, in press Phys.Rev.

Excited states of positronic atoms

The existence and structure of positronic atoms with a total angular momentum of L=1 is studied with the configuration interaction method. Evidence is presented that there is a P-2(o) state of e(+)Ca and P-2,4(o) states of e(+)Be(P-3(o)) that are electronically stable with binding energies of 45 meV and 2.6 meV, respectively. These predictions rely on the use of an asymptotic series analysis to estimate the angular L -&gt;infinity limit of the energy. Incorporating corrections that compensate for the finite range of the radial basis increased the binding energies of e(+)Ca and e(+)Be to 71 meV and 42 meV, respectively