dorsal/arxiv
View SchemaSpectroscopic LSJ notation for atomic levels obtained from relativistic calculations
| Authors | G. Gaigalas, T. Zalandauskas, S. Fritzsche |
|---|---|
| Categories | |
| ArXiv ID | physics/0406006 |
| URL | https://arxiv.org/abs/physics/0406006 |
| DOI | 10.1016/S0010-4655(03)00518-6 |
| Journal | Comput. Phys. Comm. 157 (2004) 239-253 |
Abstract
Today, relativistic calculations are known to provide a very successful means in the study of open-shell atoms and ions. But although accurate atomic data are obtained from these computations, they are traditionally carried out in jj-coupling and, hence, do often not allow for a simple LSJ classification of the atomic levels as needed by experiment. In fact, this lack of providing a proper spectroscopic notation from relativistic structure calculations has recently hampered not only the spectroscopy of medium and heavy elements, but also the interpretation and analysis of inner-shell processes, for which the occurrence of additional vacancies usually leads to a very detailed fine structure. Therefore, in order to facilitate the classification of atomic levels from such computations, here we present a program (within the Ratip environment) which help transform the atomic wave functions from jj-coupled multiconfiguration Dirac-Fock computations into a LS-coupled representation. Beside of a proper LSJ assignment to the atomic levels, the program also supports the full transformation of the wave functions if required for (nonrelativistic) computations.
{
"annotation_id": "097ac7e7-90b6-4c62-9459-d90c58ff3a67",
"date_created": "2026-03-02T18:00:50.321000Z",
"date_modified": "2026-03-02T18:00:50.321000Z",
"file_hash": "9d55f93a7eff5cd8adb8a312d63df53b397c353f41c0142244b4f1371db35b5d",
"private": false,
"record": {
"abstract": "Today, relativistic calculations are known to provide a very successful means\nin the study of open-shell atoms and ions. But although accurate atomic data\nare obtained from these computations, they are traditionally carried out in\njj-coupling and, hence, do often not allow for a simple LSJ classification of\nthe atomic levels as needed by experiment. In fact, this lack of providing a\nproper spectroscopic notation from relativistic structure calculations has\nrecently hampered not only the spectroscopy of medium and heavy elements, but\nalso the interpretation and analysis of inner-shell processes, for which the\noccurrence of additional vacancies usually leads to a very detailed fine\nstructure.\n Therefore, in order to facilitate the classification of atomic levels from\nsuch computations, here we present a program (within the Ratip environment)\nwhich help transform the atomic wave functions from jj-coupled\nmulticonfiguration Dirac-Fock computations into a LS-coupled representation.\nBeside of a proper LSJ assignment to the atomic levels, the program also\nsupports the full transformation of the wave functions if required for\n(nonrelativistic) computations.",
"arxiv_id": "physics/0406006",
"authors": [
"G. Gaigalas",
"T. Zalandauskas",
"S. Fritzsche"
],
"categories": [
"physics.atom-ph",
"physics.comp-ph"
],
"doi": "10.1016/S0010-4655(03)00518-6",
"journal_ref": "Comput. Phys. Comm. 157 (2004) 239-253",
"title": "Spectroscopic LSJ notation for atomic levels obtained from relativistic calculations",
"url": "https://arxiv.org/abs/physics/0406006"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "fdac363e-f111-4911-ac56-c6d95a21d94e",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}