Continuum orbitals in low energy scattering of electrons from Ar, Kr, Xe, Rn and Og atoms

Description

The dataset includes relativistic continuum electron wave functions (continuum orbitals, continuum spinors) for elastic scattering of electrons from Argon (Ar), Krypton (Kr), Xenon (Xe), Radon (Rn) and Oganesson (Og) atoms, calculated using the Multiconfiguration Dirac-Hartree-Fock method (MCDHF), at very low electron energies (0.0001 - 0.001 eV). Only the s-wave (kappa=-1) is provided since the main goal of this dataset is to calculate scattering lengths.

Bound states have been calculated using the GRASP2018 code in an ab initio manner, taking into account electronic correlations (by single and double virtual excitations from ground configuration to the set of virtual orbitals). Then, continuum orbitals were generated using the code COWF (Continuum Orbital Wave Functions), modified for compatibility with the GRASP2018 package, as the solutions of the Dirac-Hartre-Fock equations. Direct and exchange potentials have been included explicitly, while polarization potential in the semi-empirical form with two free parameters: dipole polarizability (taken from literature), and a cutoff value (calculated with GRASP2018). The resulting wave functions are not normalized. For each orbital, the corresponding scattering phase shift is also calculated.

Polarization potential parameters for continuum orbitals generation (in a.u.)

Element, dipole polarizability alpha_d, <cutoff^3>
Ar, 11.083, 7.651
Kr, 16.78, 11.803
Xe, 27.32, 19.302
Rn, 35.0, 25.132
Og, 58.0, 38.898

To the left, visualisation of two example continuum orbitals is provided.

The dataset is provided as one ZIP archive. Inside the archive, text files with continuum orbitals are grouped in separate directories for each system (e-Ar, e-Kr etc.). File names in the directories include electron energy in electron volts, e.g. e0.0003.csp means 0.0003 eV.

Each .csp (continuum spinor) file contains:

Header with date and time of file creation
Number of grid points (mtp), quantum number kappa, electron energy (in a.u.)
Calculated phase shift from the undisturbed wave function
mtp consecutive lines with r, large component P(r), small component Q(r) of the continuum spinor

Example file preview (first 10 lines):

# COWF continuum spinor output file opened at 17:16:35 on Jan 02 2024.
# mtp, kappa, energy (Hartree)
# 20000 -1 1.1024792619792144E-005
# phase shift
# -3.1352372908417467
# r, p(r), q(r)
0.0000000000000000 0.0000000000000000 0.0000000000000000
1.0254218469560357E-007 1.0254218248956701E-007 2.1495265885809272E-011
2.1034181877804020E-007 2.1034180941410783E-007 3.3622573358972373E-011

Dataset file

continuum_orbitals.zip

25.8 MB, S3 ETag 20e3d9593d44b21b560a874a49e3bf49-1, downloads: 67

The file hash is calculated from the formula
hexmd5(md5(part1)+md5(part2)+...)-{parts_count} where a single part of the file is 512 MB in size.

Example script for calculation:
https://github.com/antespi/s3md5

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File details

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CC BY

Attribution

Details

Year of publication:

2024

Verification date:

2024-01-15

Dataset language:

English

Fields of science:

physical sciences (Natural sciences)

DOI:

10.34808/hct8-ws45

Verified by:

Gdańsk University of Technology

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