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Physical Review A

Confined variational method applied to low-energy electron-lithium collisions

Xian-Jun Li, D.-X. Zhao, M.-S. Wu, Jun Jiang, Zong-Chao Yan, Kálmán Varga, Jun-Yi Zhang

Published Nov 14, 2025• 0 citations
Publisher

Abstract

The confined variational method is employed to study low-energy electron collisions with a lithium atom, for energies below the $2p$ excitation threshold. The accuracy of the phase shifts has been markedly improved in our calculations. From these calculations, we obtain an electron affinity of 4985.6124 ${\mathrm{cm}}^{\ensuremath{-}1}$, in excellent agreement with experiment, validating the accuracy of the approach. A least-squares fit of the phase shifts to effective-range theory yields an $S$-wave scattering length of $A=3.02{a}_{0}$, where ${a}_{0}$ is the Bohr radius. These results provide a stringent benchmark for future theoretical and experimental investigations. In this study, the sum of all electron spins is considered to be zero.

DOI
10.1103/sp9n-xw9q

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The confined variational method is employed to study low-energy electron collisions with a lithium atom, for energies below the 2p2p2p excitation threshold. The accuracy of the phase shifts has been markedly improved in our calculations. From these calculations, we obtain an electron affinity of 4985.6124 cm\ensuremath−1{\mathrm{cm}}^{\ensuremath{-}1}cm\ensuremath−1, in excellent agreement with experiment, validating the accuracy of the approach. A least-squares fit of the phase shifts to effective-range theory yields an SSS-wave scattering length of A=3.02a0A=3.02{a}_{0}A=3.02a0​, where a0{a}_{0}a0​ is the Bohr radius. These results provide a stringent benchmark for future theoretical and experimental investigations. In this study, the sum of all electron spins is considered to be zero.
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)].
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 scattering of orthopositronium off atomic lithium (Li) target has been investigated using the close-coupling approximation (CCA) with different basis sets. The predictions of different projectile-elastic and target-elastic CCA models have been presented along with static-exchange results. We report the scattering length, the effective range, and the zero-energy cross section for singlet and triplet scattering. The spin averaged zero-energy cross section is significantly improved over the static-exchange prediction by the inclusion of the virtual Ps excitation channels in the basis set. All the present models indicate a binding of lithium-positride (LiPs) in the attractive singlet channel. The low-energy (below first Li excitation threshold) and low order (up to l=2)l=2)l=2) phase shifts are also reported and are found to be variationally consistent. Except the s-wave singlet scattering, other phase shifts are influenced more by the target distortion effect than the projectile inelastic effect. Estimates of the different single-atom excitation cross sections have also been reported along with an estimate of the total cross section. The peak in the total cross-section curve for the present system is not prominent at energies around the Ps inelastic threshold, unlike the Ps-Na case. For incident energy 20 eV or more the Ps ionization is the dominant contributor to the total cross section.
The method of polarized orbitals is modified to treat low-energy scattering of electrons from highly polarizable systems, specifically alkali-metal atoms. The modification is carried out in the particular context of the eee-Li system, but the procedure is general; it consists of modifying the polarized orbital, so that when used in the otherwise orthodox form of the method, it gives (i) the correct electron affinity of the negative ion (in this case ${\mathrm{Li}}^{\ensuremath{-}}$), (ii) the proper (i.e., Levinson-Swan) number of nodes of the associated zero-energy scattering orbital, and (iii) the correct polarizability. A procedure is devised whereby the scattering length can be calculated from the (known) electron affinity without solving the bound-state equation. Using this procedure we adduce a 1S^{1}S1S scattering length of 8.69a08.69{a}_{0}8.69a0​. (The 3S^{3}S3S scattering length is $\ensuremath{-}9.22{a}_{0}$.) The above modifications can also be carried out in the (lesser) exchange adiabatic approximation. However, they lead to qualitatively incorrect 3S^{3}S3S phase shifts. The modified polarized-orbital phase shifts are qualitatively similar to close-coupling and elaborate variational calculations. Quantitative differences from the latter calculations, however, remain; they are manifested most noticeably in the very-low-energy total and differential spin-flip cross sections.
We calculate the s-wave scattering length and effective range and the p-wave scattering volume for 7 Li atoms interacting with 133 Cs atoms via the X 1 Σ + molecular potential. The length and volume are found by fitting the log-derivative of the zero energy wave function evaluated at short range to a long range expression that accounts for the leading van der Waals dispersion potential and then incorporating the remaining long range dispersion contributions to first order. The effective range is evaluated from a quadrature formula. The calculated parameters are checked from the zero energy limits of the scattering phase shifts. We comment on ill-conditioning in the calculated s-wave scattering length.
The interaction between atoms behaves as $\ensuremath{-}\ensuremath{\alpha}{/r}^{n}$ at large distances and, owing to the large reduced mass \ensuremath{\mu} of the collision pair, allows a semiclassical treatment within the potential well. As a result, the low-energy scattering is governed by two large parameters: the asymptotic parameter $\ensuremath{\gamma}=\sqrt{2\ensuremath{\mu}\ensuremath{\alpha}}/\ensuremath{\Elzxh}\ensuremath{\gg}{a}_{0}^{(n\ensuremath{-}2)/2}$ (a0{a}_{0}a0​ is the Bohr radius) and the semiclassical zero-energy phase $\ensuremath{\Phi}\ensuremath{\gg}1.$ In our previous work [Phys. Rev. A 48, 546 (1993)] we obtained an analytical expression for the scattering length a,a,a, which showed that it has 75% preference for positive values for n=6,n=6,n=6, characteristic of collisions between ground-state neutral atoms. In this paper we calculate the effective range and show that it is a function of a,a,a, ${r}_{e}{=F}_{n}\ensuremath{-}{G}_{n}{/a+H}_{n}{/a}^{2},$ where Fn,{F}_{n},Fn​, Gn,{G}_{n},Gn​, and Hn{H}_{n}Hn​ depend only on \ensuremath{\gamma}. Thus, we know the sss-phase shift at low momenta $k\ensuremath{\ll}{\ensuremath{\gamma}}^{\ensuremath{-}2/(n\ensuremath{-}2)}$ from the expansion $k\mathrm{cot}{\ensuremath{\delta}}_{0}\ensuremath{\simeq}\ensuremath{-}1/a+\frac{1}{2}{r}_{e}{k}^{2}.$ At $k\ensuremath{\gg}{\ensuremath{\gamma}}^{\ensuremath{-}2/(n\ensuremath{-}2)}$ the phase shift is obtained semiclassically as ${\ensuremath{\delta}}_{0}=\ensuremath{\Phi}+\ensuremath{\pi}/4\ensuremath{-}{I}_{n}{\ensuremath{\gamma}}^{2/n}{k}^{(n\ensuremath{-}2)/n},$ where ${I}_{n}=[n/(n\ensuremath{-}2)]\ensuremath{\Gamma}((n\ensuremath{-}1)/n)\ensuremath{\Gamma}((n+2)/2n)/\sqrt{\ensuremath{\pi}}.$ Therefore, \ensuremath{\gamma} and \ensuremath{\Phi} determine the sss-wave atomic scattering in a wide range of momenta, as well as the positions of upper bound states of the diatomic molecule.