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Physical Review A

Stochastic variational calculation of zero-energy positron scattering from H, He, and H2

J. Y. Zhang, J. Mitroy

Published Feb 18, 2011• 28 citations
Publisher

Abstract

The confined variational method is used to generate a set of energy-optimized explicitly correlated Gaussians to describe positrons interacting with H, He and the ${\mathrm{H}}_{2}$ molecule. These basis functions are then used in a Kohn variational calculation of the scattering lengths and zero-energy annihilation parameters, ${Z}_{\mathrm{eff}}$. The results for the H and He atoms are consistent with previous high-quality variational calculations while the annihilation parameter for ${\mathrm{H}}_{2}$ is consistent with experiment. An extensive tabulation of the ${\mathrm{H}}_{2}$ scattering parameters as a function of internuclear distance confirm the existence of a virtual state at $R\ensuremath{\approx}3.4$${a}_{0}$. The scattering length was $\ensuremath{-}$2.71${a}_{0}$ and ${Z}_{\mathrm{eff}}$ was 15.7 at the mean ${\mathrm{H}}_{2}$ internuclear distance of 1.45${a}_{0}$.

DOI
10.1103/physreva.83.022711

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The scattering of orthopositronium from He, Ne, Ar, ${\mathrm{Li}}^{+},$ ${\mathrm{Na}}^{+},$ and ${\mathrm{K}}^{+}$ is investigated with the fixed-core stochastic variational method. The scattering length for $\mathrm{Ps}\ensuremath{-}\mathrm{He}$ scattering was ${1.57a}_{0},$ a value consistent with the threshold cross sections derived from three positron lifetime experiments. The scattering lengths for the $\mathrm{P}\mathrm{s}\ensuremath{-}\mathrm{N}\mathrm{e}$ and $\mathrm{P}\mathrm{s}\ensuremath{-}\mathrm{A}\mathrm{r}$ systems were ${1.55a}_{0}$ and ${1.79a}_{0},$ respectively. That there was only a 15% variation among the scattering lengths is compatible with the experiment of Coleman et al. [J. Phys. B 27, 981 (1994)], who found the low-energy cross sections for He, Ne, and Ar to be about the same size. The scattering lengths for Ps scattering from ${\mathrm{Li}}^{+},$ ${\mathrm{Na}}^{+},$ and ${\mathrm{K}}^{+}$ were ${12.9a}_{0},$ ${28.5a}_{0},$ and $\ensuremath{-}{1.9a}_{0}.$ The relatively small magnitude of the ${\mathrm{P}\mathrm{s}\ensuremath{-}\mathrm{K}}^{+}$ scattering length strongly supports previous suggestions that the ${\mathrm{P}\mathrm{s}\ensuremath{-}\mathrm{K}}^{+}$ system does not support a bound state. The annihilation parameter ${}^{1}{Z}_{\mathrm{eff}}$ has also been computed as part of the analysis. The present values of ${}^{1}{Z}_{\mathrm{eff}}$ are about 2.5--3 times smaller than the accepted experimental values since short-range electron-positron correlations were not taken into consideration when the annihilation matrix element was evaluated.

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The confined variational method is used to generate a set of energy-optimized explicitly correlated Gaussians to describe positrons interacting with H, He and the H2{\mathrm{H}}_{2}H2​ molecule. These basis functions are then used in a Kohn variational calculation of the scattering lengths and zero-energy annihilation parameters, Zeff{Z}_{\mathrm{eff}}Zeff​. The results for the H and He atoms are consistent with previous high-quality variational calculations while the annihilation parameter for H2{\mathrm{H}}_{2}H2​ is consistent with experiment. An extensive tabulation of the H2{\mathrm{H}}_{2}H2​ scattering parameters as a function of internuclear distance confirm the existence of a virtual state at R\ensuremath{\approx}3.4$${a}_{0}. The scattering length was \ensuremath−\ensuremath{-}\ensuremath−2.71a0{a}_{0}a0​ and Zeff{Z}_{\mathrm{eff}}Zeff​ was 15.7 at the mean H2{\mathrm{H}}_{2}H2​ internuclear distance of 1.45a0{a}_{0}a0​.
The parameters for SSS-wave elastic scattering of near-zero-energy electrons and positrons by H2{H}_{2}H2​ molecules are calculated using the stabilization method with explicitly correlated Gaussians. The confined variational method is applied to optimize the Gaussians to describe the short-range interaction of incident ${e}^{\ifmmode\pm\else\textpm\fi{}}$ with H2{H}_{2}H2​ in the fixed-nuclei approximation. For e+{e}^{+}e+-H2{H}_{2}H2​ scattering the scattering length of previous work [Phys. Rev. Lett. 103, 223202 (2009)] is substantially improved. More importantly, for ${e}^{\ensuremath{-}}$-H2{H}_{2}H2​ scattering, from first principles, the scattering length is computed as a function of the internuclear distance. In the case that the two nuclei are at the equilibrium distance the results are in a good agreement with values derived from fitting experimental total and diffusion cross sections to the modified effective range theory.
The confined variational method is applied to investigate the low-energy elastic scattering of orthopositronium from H2{\text{H}}_{2}H2​ by first-principles quantum mechanics. Describing the correlations with explicitly correlated Gaussians, we obtain accurate sss-wave phase shifts and pickoff annihilation parameters for different incident momenta. By a least-squares fit of the data to the effective-range theory, we determine the sss-wave scattering length AS=2.02a0{A}_{S}=2.02{a}_{0}AS​=2.02a0​ and the zero-energy value of the pickoff annihilation parameter, 1Zeff=0.1839{}^{1}{Z}_{\text{eff}}=0.18391Zeff​=0.1839. The obtained 1Zeff{}^{1}{Z}_{\text{eff}}1Zeff​ agrees well with the precise experimental value of 0.186(1) [G. L. Wright et al., J. Phys. B 16, 4065 (1983)] and the obtained AS{A}_{S}AS​ agrees well with the value of 2.1(2)a02.1(2){a}_{0}2.1(2)a0​ estimated from the average experimental momentum-transfer cross section for positronium energy below 0.3 eV [F. Saito et al., J. Phys. B 36, 4191 (2003)].
A trial wavefunction, Psi 1 , which contains both linear and nonlinear parameters is constructed using an approximate target wavefunction, Psi 1 is related to a quantity, a v , which becomes the Kohn scattering length if the target wavefunction is exact, through an integral expression corresponding to a slight modification of the usual Kohn variational method. It is conjectured that if the values of a v display a local minimum when all the nonlinear parameters of Psi 1 are varied, then this local minimum value of a v is an upper bound on the exact scattering length. Calculations on the zero-energy positron-helium scattering system using Hylleraas-type approximations to the helium ground-state wavefunction are analysed using this criterion. The use of either a six-parameter or a ten-parameter Hylleraas-type approximation to the helium ground-state wavefunction can give good results in scattering calculations for the positron-helium system at zero energy.
We present a variational basis-set calculational scheme for elastic scattering of positronium atom by helium atom in S wave and apply it to the calculation of the scattering length. Highly correlated trial functions with appropriate symmetry are used in this calculation. We report numerical result for the scattering length in atomic unit: $(1.0\ifmmode\pm\else\textpm\fi{}{0.1)a}_{0}.$ This corresponds to a zero-energy elastic cross section of $(4.0\ifmmode\pm\else\textpm\fi{}0.8)\ensuremath{\pi}{a}_{0}^{2}.$
The scattering of orthopositronium from He, Ne, Ar, Li+,{\mathrm{Li}}^{+},Li+, Na+,{\mathrm{Na}}^{+},Na+, and K+{\mathrm{K}}^{+}K+ is investigated with the fixed-core stochastic variational method. The scattering length for $\mathrm{Ps}\ensuremath{-}\mathrm{He}$ scattering was 1.57a0,{1.57a}_{0},1.57a0​, a value consistent with the threshold cross sections derived from three positron lifetime experiments. The scattering lengths for the $\mathrm{P}\mathrm{s}\ensuremath{-}\mathrm{N}\mathrm{e}$ and $\mathrm{P}\mathrm{s}\ensuremath{-}\mathrm{A}\mathrm{r}$ systems were 1.55a0{1.55a}_{0}1.55a0​ and 1.79a0,{1.79a}_{0},1.79a0​, respectively. That there was only a 15% variation among the scattering lengths is compatible with the experiment of Coleman et al. [J. Phys. B 27, 981 (1994)], who found the low-energy cross sections for He, Ne, and Ar to be about the same size. The scattering lengths for Ps scattering from Li+,{\mathrm{Li}}^{+},Li+, Na+,{\mathrm{Na}}^{+},Na+, and K+{\mathrm{K}}^{+}K+ were 12.9a0,{12.9a}_{0},12.9a0​, 28.5a0,{28.5a}_{0},28.5a0​, and $\ensuremath{-}{1.9a}_{0}.$ The relatively small magnitude of the ${\mathrm{P}\mathrm{s}\ensuremath{-}\mathrm{K}}^{+}$ scattering length strongly supports previous suggestions that the ${\mathrm{P}\mathrm{s}\ensuremath{-}\mathrm{K}}^{+}$ system does not support a bound state. The annihilation parameter 1Zeff{}^{1}{Z}_{\mathrm{eff}}1Zeff​ has also been computed as part of the analysis. The present values of 1Zeff{}^{1}{Z}_{\mathrm{eff}}1Zeff​ are about 2.5--3 times smaller than the accepted experimental values since short-range electron-positron correlations were not taken into consideration when the annihilation matrix element was evaluated.