dorsal/arxiv
View SchemaCalculation of accurate permanent dipole moments of the lowest $^{1,3} \Sigma^+$ states of heteronuclear alkali dimers using extended basis sets
| Authors | Mireille Aymar, Olivier Dulieu |
|---|---|
| Categories | |
| ArXiv ID | quant-ph/0502059 |
| URL | https://arxiv.org/abs/quant-ph/0502059 |
| DOI | 10.1063/1.1903944 |
| Journal | Journal of Chemical Physics 122 (2005) 204302 |
Abstract
The obtention of ultracold samples of dipolar molecules is a current challenge which requires an accurate knowledge of their electronic properties to guide the ongoing experiments. In this paper, we systematically investigate the ground state and the lowest triplet state of mixed alkali dimers (involving Li, Na, K, Rb, Cs) using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, gaussian basis sets, and effective terms for core polarization effects. We emphasize on the convergence of the results for permanent dipole moments regarding the size of the gaussian basis set, and we discuss their predicted accuracy by comparing to other theoretical calculations or available experimental values. We also revisit the difficulty to compare computed potential curves among published papers, due to the differences in the modelization of core-core interaction.
{
"annotation_id": "7b6c9f84-39fa-4fc6-96a8-b39c3bbad0cf",
"date_created": "2026-03-02T18:02:13.567000Z",
"date_modified": "2026-03-02T18:02:13.567000Z",
"file_hash": "ec368c307eed5ec3d62b785ee909b6d77e69071bf71320c0e91d929a332e8b07",
"private": false,
"record": {
"abstract": "The obtention of ultracold samples of dipolar molecules is a current\nchallenge which requires an accurate knowledge of their electronic properties\nto guide the ongoing experiments. In this paper, we systematically investigate\nthe ground state and the lowest triplet state of mixed alkali dimers (involving\nLi, Na, K, Rb, Cs) using a standard quantum chemistry approach based on\npseudopotentials for atomic core representation, gaussian basis sets, and\neffective terms for core polarization effects. We emphasize on the convergence\nof the results for permanent dipole moments regarding the size of the gaussian\nbasis set, and we discuss their predicted accuracy by comparing to other\ntheoretical calculations or available experimental values. We also revisit the\ndifficulty to compare computed potential curves among published papers, due to\nthe differences in the modelization of core-core interaction.",
"arxiv_id": "quant-ph/0502059",
"authors": [
"Mireille Aymar",
"Olivier Dulieu"
],
"categories": [
"quant-ph"
],
"doi": "10.1063/1.1903944",
"journal_ref": "Journal of Chemical Physics 122 (2005) 204302",
"title": "Calculation of accurate permanent dipole moments of the lowest $^{1,3} \\Sigma^+$ states of heteronuclear alkali dimers using extended basis sets",
"url": "https://arxiv.org/abs/quant-ph/0502059"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "f388598c-7e7b-4350-8d38-45b85e1a3aff",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}