{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:46:12Z","timestamp":1792784772041,"version":"4.5.0"},"reference-count":62,"publisher":"American Chemical Society (ACS)","issue":"39","license":[{"start":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T00:00:00Z","timestamp":1789689600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"name":"Tunisian Ministry of higher Education and Scientific Research","id":[{"id":"https:\/\/ror.org\/05v1m8q81","id-type":"ROR","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,6]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The electronic structure and spectroscopic properties of neutral LiTe and ionic LiTe+ molecules are investigated using high-level ab initio calculations based on the CASSCF\/MRCI + Q method, employing the aug-cc-pV5Z basis set for Li and an effective core potential for Te. Potential energy curves, spectroscopic constants, permanent and transition dipole moments, and vibrational energy levels are determined for the ground and low-lying excited states \u03a3\u00b1, \u03a0, and \u0394, correlated with the three lowest dissociation limits. To the best of our knowledge, this work represents the first comprehensive characterization of the low-lying electronic states of both LiTe and LiTe+. The effect of spin\u2013orbit coupling is subsequently examined, resulting in 41 \u03a9 states for LiTe+ through the splitting of the corresponding \u039b\u2013S states. The radiative lifetimes of vibrational levels in the lowest electronic states are determined from spontaneous emission and blackbody radiation transition rates. Franck\u2013Condon factors are also calculated for the LiTe 12\u03a0 \u2192 12\u03a3+ and 12\u03a0 \u2192 22\u03a0 transitions and the LiTe+ 13\u03a3\u2013 \u2192 13\u03a0 transition. Highly diagonal Franck\u2013Condon matrices are obtained, with f00= 0.983, f11= 0.958, and f22= 0.938 for LiTe+, while the corresponding spin\u2013orbit coupled transitions in LiTe yield similarly large values of 0.988, 0.964, and 0.940. These highly diagonal Franck\u2013Condon matrices, together with the calculated radiative properties, identify both LiTe and LiTe+ as promising candidates for laser cooling and trapping. The present results provide reliable spectroscopic benchmarks and theoretical guidance for future experimental investigations and the development of laser-cooling schemes involving heavy polar diatomic molecules.<\/jats:p>","DOI":"10.1021\/acsomega.6c07644","type":"journal-article","created":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T20:01:24Z","timestamp":1789761684000},"page":"60119-60135","source":"Crossref","is-referenced-by-count":0,"title":["Ab Initio Investigation\nof the Electronic Structure\nand Spectroscopy of LiTe and LiTe+ Including Spin\u2013Orbit\nCoupling: Prospects for Laser Cooling"],"prefix":"10.1021","volume":"11","author":[{"given":"Azza","family":"Ammar","sequence":"first","affiliation":[{"name":"University of Monastir , , ,","place":["Monastir, Tunisia, 5019"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9954-7361","authenticated-orcid":true,"given":"Wissem","family":"Zrafi","sequence":"additional","affiliation":[{"name":"University of Monastir , , ,","place":["Monastir, Tunisia, 5019"]},{"name":"University of Sousse , , ,","place":["Sousse, Tunisia, 4003"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hela","family":"Ladjimi","sequence":"additional","affiliation":[{"name":"University of Monastir , , ,","place":["Monastir, Tunisia, 5019"]},{"name":"University of Warsaw , , Pasteura 5 , ,","place":["Warsaw, Poland, 02-093"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sana","family":"Akkari","sequence":"additional","affiliation":[{"name":"University of Monastir , , ,","place":["Monastir, Tunisia, 5019"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed","family":"Bejaoui","sequence":"additional","affiliation":[{"name":"University of Monastir , , ,","place":["Monastir, Tunisia, 5019"]},{"name":"University of Monastir , , Rue Ibn Eljazzar , ,","place":["Monastir, Tunisie, 5019"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jamila","family":"Dhiflaoui","sequence":"additional","affiliation":[{"name":"University of Monastir , , ,","place":["Monastir, Tunisia, 5019"]},{"name":"University of Monastir , , Rue Ibn Eljazzar , ,","place":["Monastir, Tunisie, 5019"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1442-669X","authenticated-orcid":true,"given":"Hamid","family":"Berriche","sequence":"additional","affiliation":[{"name":"University of Monastir , , ,","place":["Monastir, Tunisia, 5019"]},{"name":"American University of Ras Al Khaimah , , P.O. Box ,","place":["Ras Al-Khaimah, UAE, 10021"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,18]]},"reference":[{"issue":"1","key":"2026100610481536400_cit1","doi-asserted-by":"publisher","DOI":"10.20517\/microstructures.2025.140","article-title":"Tellurium-based materials for nanoelectronics:\napplications, challenges, and outlooks","volume":"6","author":"Kim","year":"2026","journal-title":"Microstructures"},{"issue":"4","key":"2026100610481536400_cit2","doi-asserted-by":"publisher","DOI":"10.1007\/s00339-022-05405-3","article-title":"Tellurium\nnanostructures for optoelectronic applications","volume":"128","author":"Rani","year":"2022","journal-title":"Appl. Phys. A"},{"issue":"5","key":"2026100610481536400_cit3","doi-asserted-by":"publisher","first-page":"2678","DOI":"10.1021\/acsaelm.3c00150","article-title":"Tuning amorphous\nselenium composition with tellurium to improve quantum efficiency\nat long wavelengths and high applied fields","volume":"5","author":"Hellier","year":"2023","journal-title":"ACS Appl. Electron. Mater."},{"issue":"3","key":"2026100610481536400_cit4","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.114.664","article-title":"Optical properties\nof tellurium and selenium","volume":"114","author":"Caldwell","year":"1959","journal-title":"Phys. Rev."},{"key":"2026100610481536400_cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.cej.2024.158528","article-title":"Recent progress in design strategies\nfor high-performance metal-tellurium batteries","volume":"504","author":"Kim","year":"2025","journal-title":"Chem. Eng. J."},{"key":"2026100610481536400_cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.nanoen.2022.108141","article-title":"A high-performance\ntellurium-sulfur\ncathode in carbonate-based electrolytes","volume":"107","author":"Zhang","year":"2023","journal-title":"Nano\nEnergy"},{"issue":"31","key":"2026100610481536400_cit7","doi-asserted-by":"publisher","first-page":"12201","DOI":"10.1039\/C4TA02075H","article-title":"Lithium\u2013tellurium\nbatteries based on tellurium\/porous carbon\ncomposite","volume":"2","author":"Liu","year":"2014","journal-title":"J. Mater. Chem. A"},{"issue":"3","key":"2026100610481536400_cit8","doi-asserted-by":"publisher","first-page":"4884","DOI":"10.1021\/acsami.4c17819","article-title":"Investigation\nof Metal Tellurides As Cathode Materials for High-Energy Lithium\u2013Tellurium\nBatteries","volume":"17","author":"Bhatt","year":"2025","journal-title":"ACS Appl. Mater. Interfaces"},{"issue":"40","key":"2026100610481536400_cit9","doi-asserted-by":"publisher","first-page":"22069","DOI":"10.1021\/acs.jpcc.0c04762","article-title":"Effects of lattice evolution and\nordering on the microwave dielectric properties of tin-modified Li3Mg2NbO6-based\nceramics","volume":"124","author":"Zhang","year":"2020","journal-title":"J. Phys. Chem. C"},{"issue":"2","key":"2026100610481536400_cit10","doi-asserted-by":"publisher","DOI":"10.1007\/s11082-021-03447-0","article-title":"A significant role\nof MoO3 on the\noptical, thermal, and radiation shielding characteristics of B2O3\u2013P2O5\u2013Li2O\nglasses","volume":"54","author":"Alrowaili","year":"2022","journal-title":"Opt. Quantum Electron."},{"issue":"9","key":"2026100610481536400_cit11","doi-asserted-by":"publisher","first-page":"1802","DOI":"10.1021\/acssensors.8b00528","article-title":"Fabrication\nand optimization of fiber-based\nlithium sensor: a step toward wearable sensors for lithium drug monitoring\nin interstitial fluid","volume":"3","author":"Sweilam","year":"2018","journal-title":"ACS Sens."},{"issue":"1","key":"2026100610481536400_cit12","doi-asserted-by":"publisher","first-page":"2","DOI":"10.1021\/acs.analchem.8b04681","article-title":"Potentiometric sensing","volume":"91","author":"Zdrachek","year":"2019","journal-title":"Anal.\nChem."},{"issue":"2","key":"2026100610481536400_cit13","doi-asserted-by":"publisher","first-page":"182","DOI":"10.1038\/tpj.2013.16","article-title":"Gene-expression differences\nin peripheral blood between lithium responders and non-responders\nin the Lithium Treatment-Moderate dose Use Study (LiTMUS)","volume":"14","author":"Beech","year":"2014","journal-title":"Pharmacogenomics J."},{"issue":"1","key":"2026100610481536400_cit14","doi-asserted-by":"publisher","first-page":"251","DOI":"10.1007\/s00216-021-03636-6","article-title":"Determination\nof lithium in human serum by isotope dilution atomic absorption spectrometry","volume":"414","author":"Winckelmann","year":"2022","journal-title":"Anal. Bioanal. Chem."},{"issue":"6","key":"2026100610481536400_cit15","doi-asserted-by":"publisher","first-page":"2585","DOI":"10.1063\/1.447052","article-title":"The chemical\nkinetics and thermodynamics\nof sodium species in oxygen-rich hydrogen flames","volume":"80","author":"Hynes","year":"1984","journal-title":"J. Chem. Phys."},{"issue":"2\u20133","key":"2026100610481536400_cit16","doi-asserted-by":"publisher","first-page":"395","DOI":"10.1016\/0301-0104(89)87171-X","article-title":"Formation\nand characterization of\na low-lying electronic state of the alkali monoxides LiO\u00b7\u00b7\u00b7\nCsO in the red and near infrared","volume":"134","author":"Woodward","year":"1989","journal-title":"Chem. Phys."},{"issue":"17","key":"2026100610481536400_cit17","doi-asserted-by":"publisher","first-page":"3193","DOI":"10.1021\/jp990741q","article-title":"Observation\nof the A2\u03a3+\u2190 X2\u03a0 electronic transition of NaO","volume":"103","author":"Joo","year":"1999","journal-title":"J. Phys. Chem. A"},{"issue":"5577","key":"2026100610481536400_cit18","doi-asserted-by":"publisher","first-page":"488","DOI":"10.1038\/263488a0","article-title":"Gas phase chemical\nkinetics of sodium in the upper\natmosphere","volume":"263","author":"Kolb","year":"1976","journal-title":"Nature"},{"issue":"2\u20133","key":"2026100610481536400_cit19","doi-asserted-by":"publisher","first-page":"321","DOI":"10.1016\/0301-0104(92)85009-J","article-title":"A mutliconfigurational\nstudy of low-lying electronic states of KO","volume":"162","author":"Serrano-Andre\u0301s","year":"1992","journal-title":"Chem. Phys."},{"issue":"4\u20136","key":"2026100610481536400_cit20","doi-asserted-by":"publisher","first-page":"481","DOI":"10.1016\/S0009-2614(01)01069-7","article-title":"High-level ab initio study of LiO\n(X2\u03a0; A2\u03a3+) and LiO+ (X3\u03a3\u2013; A3\u03a0): the\nionization energy of LiO","volume":"347","author":"Lee","year":"2001","journal-title":"Chem. Phys. Lett."},{"issue":"1\u20132","key":"2026100610481536400_cit21","doi-asserted-by":"publisher","first-page":"197","DOI":"10.1016\/0301-0104(81)80034-1","article-title":"Potential curves of\nBO and LiO calculated\nwith the complete active space SCF (CASSCF) method","volume":"57","author":"Nemukhin","year":"1981","journal-title":"Chem. Phys."},{"issue":"1","key":"2026100610481536400_cit22","doi-asserted-by":"publisher","first-page":"109","DOI":"10.1002\/bscb.19720810109","article-title":"Theoretical Calculation of the Electronic\nStates of\nthe Molecule LiO","volume":"81","author":"Liu","year":"1972","journal-title":"Bull. Soc. Chim. Belg."},{"issue":"1","key":"2026100610481536400_cit23","doi-asserted-by":"publisher","first-page":"137","DOI":"10.1063\/1.457500","article-title":"The microwave spectrum of the LiO\nradical","volume":"91","author":"Yamada","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2026100610481536400_cit24","doi-asserted-by":"publisher","first-page":"8489","DOI":"10.1063\/1.465625","article-title":"Infrared diode laser\nspectroscopy of the LiO radical","volume":"99","author":"Yamada","year":"1993","journal-title":"J. Chem. Phys."},{"issue":"3","key":"2026100610481536400_cit25","doi-asserted-by":"publisher","first-page":"1108","DOI":"10.1063\/1.1678366","article-title":"Accurate potential\ncurves and properties for the X 2\u03a0 and A 2\u03a3+ states of\nLiO","volume":"57","author":"Yoshimine","year":"1972","journal-title":"J. Chem. Phys."},{"issue":"6","key":"2026100610481536400_cit26","doi-asserted-by":"publisher","DOI":"10.6028\/jres.076A.059","article-title":"Vibrational\nand electronic oscillator\nstrengths of LiO","volume":"76A","author":"Marchetti","year":"1972","journal-title":"J. Res. Natl. Bur. Stand.,\nSect. A"},{"issue":"1\u20132","key":"2026100610481536400_cit27","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/0301-0104(91)90001-A","article-title":"Theoretical study\nof the spectroscopy of the alkali oxides LiO, NaO, and KO","volume":"153","author":"Langhoff","year":"1991","journal-title":"Chem. Phys."},{"issue":"1","key":"2026100610481536400_cit28","doi-asserted-by":"publisher","first-page":"129","DOI":"10.1016\/0301-0104(95)00254-5","article-title":"Accessing a low-lying\nbound electronic state of the alkali oxides, LiO and NaO, using laser\ninduced fluorescence","volume":"202","author":"Pugh","year":"1996","journal-title":"Chem. Phys."},{"issue":"5\u20136","key":"2026100610481536400_cit29","doi-asserted-by":"publisher","first-page":"439","DOI":"10.1016\/S0009-2614(98)00047-5","article-title":"UV absorption of LiO in a supersonic\njet","volume":"286","author":"Little","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"2026100610481536400_cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemphys.2021.111123","article-title":"Theoretical study of the low-lying\ndoublet and quartet electronic states of 7Li16O molecule including\nSO coupling effect and a new limit to the adiabatic ionization energy","volume":"545","author":"da Silva","year":"2021","journal-title":"Chem. Phys."},{"issue":"10","key":"2026100610481536400_cit31","doi-asserted-by":"publisher","first-page":"6431","DOI":"10.1063\/1.454429","article-title":"Theoretical study\nof the alkali and alkaline\u2013earth monosulfides","volume":"88","author":"Partridge","year":"1988","journal-title":"J. Chem. Phys."},{"issue":"11","key":"2026100610481536400_cit32","doi-asserted-by":"publisher","first-page":"8793","DOI":"10.1063\/1.465600","article-title":"Ab initio\nstudy of the electronic\nstructures of lithium containing diatomic molecules and ions","volume":"99","author":"Boldyrev","year":"1993","journal-title":"J. Chem. Phys."},{"issue":"1\u20133","key":"2026100610481536400_cit33","doi-asserted-by":"publisher","first-page":"194","DOI":"10.1016\/j.cplett.2004.08.104","article-title":"Spectroscopy and\nthermodynamics of LiS\/NaS (X2\u03a0\nand A2\u03a3+) and LiS+\/NaS+ (X3\u03a3\u2013 and A3\u03a0)","volume":"397","author":"Lee","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"2026100610481536400_cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemphys.2020.110935","article-title":"Infrared radiative transition probabilities\nfor the LiS (A2 \u03a3+-X2 \u03a0) band system","volume":"539","author":"da Silva","year":"2020","journal-title":"Chem. Phys."},{"key":"2026100610481536400_cit35","doi-asserted-by":"publisher","DOI":"10.1016\/j.jqsrt.2024.109014","article-title":"Electronic structure,\nspectroscopy and photophysics of rubidium mono-sulphide","volume":"322","author":"Mehnen","year":"2024","journal-title":"J. Quant. Spectrosc. Radiat. Transfer"},{"key":"2026100610481536400_cit36","doi-asserted-by":"publisher","first-page":"4790","DOI":"10.1039\/D5CP04173B","article-title":"From Adiabatic to Diabatic\nRepresentation:\nAn ab initio Investigation of the LiS Molecule","volume":"28","author":"Akkari","year":"2026","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"3","key":"2026100610481536400_cit37","doi-asserted-by":"publisher","first-page":"249","DOI":"10.1016\/S0009-2614(01)01202-7","article-title":"The millimeter\/sub-millimeter spectrum of the LiS radical\nin its 2 \u03a0i ground state","volume":"349","author":"Brewster","year":"2001","journal-title":"Chem. Phys.\nLett."},{"issue":"2","key":"2026100610481536400_cit38","doi-asserted-by":"publisher","first-page":"181","DOI":"10.1006\/jmsp.2001.8301","article-title":"Experimental and theoretical study\nof the electronic\nstates and spectra of TeH and TeLi","volume":"206","author":"Setzer","year":"2001","journal-title":"J. Mol.\nSpectrosc."},{"issue":"9","key":"2026100610481536400_cit40","doi-asserted-by":"publisher","first-page":"5803","DOI":"10.1063\/1.455556","article-title":"Une me\u0301thode d\u2019interaction de configuration\nde re\u0301fe\u0301rence multiconfigurationnelle contracte\u0301e\nen interne efficace","volume":"89","author":"Werner","year":"1988","journal-title":"J. Chem. Phys."},{"issue":"6","key":"2026100610481536400_cit41","doi-asserted-by":"publisher","first-page":"514","DOI":"10.1016\/0009-2614(88)87412-8","article-title":"Une me\u0301thode\nefficace pour l\u2019e\u0301valuation\ndes coefficients de couplage dans les calculs d\u2019interaction\nde configuration","volume":"145","author":"Knowles","year":"1988","journal-title":"Chem. Phys. Lett."},{"issue":"1","key":"2026100610481536400_cit42","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1002\/qua.560080106","article-title":"Calculs d\u2019interaction de configuration sur la\nmole\u0301cule d\u2019azote","volume":"8","author":"Langhoff","year":"1974","journal-title":"Int. J. Quantum\nChem."},{"issue":"11","key":"2026100610481536400_cit43","doi-asserted-by":"publisher","first-page":"5053","DOI":"10.1063\/1.448627","article-title":"Une proce\u0301dure SCF multiconfigurationnelle du\nsecond ordre avec convergence optimale","volume":"82","author":"Werner","year":"1985","journal-title":"J. Chem.\nPhys."},{"issue":"3","key":"2026100610481536400_cit44","doi-asserted-by":"publisher","first-page":"259","DOI":"10.1016\/0009-2614(85)80025-7","article-title":"Une me\u0301thode MC SCF du second ordre efficace\npour les longs de\u0301veloppements de configuration","volume":"115","author":"Knowles","year":"1985","journal-title":"Chem. Phys. Lett."},{"key":"2026100610481536400_cit45","unstructured":"Werner, H. J.; Knowles, P. J.; Manby, F. R.; Schu\u0308tz, M.; et al.\n          MOLPRO,\nversion 2010.1, a package of ab initio programs\n          2010\n          http:\/\/www.molpro.net. Dec 26, 2015."},{"issue":"2","key":"2026100610481536400_cit46","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","article-title":"Bases gaussiennes\npour les calculs mole\u0301culaires\ncorre\u0301le\u0301s. I. Les atomes du bore au ne\u0301on et a\u0300\nl\u2019hydroge\u0300ne","volume":"90","author":"Dunning","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2026100610481536400_cit47","doi-asserted-by":"publisher","first-page":"1431","DOI":"10.1080\/00268979300103121","article-title":"Ab initio\nenergy-adjusted pseudopotentials for elements of groups 13\u201317","volume":"80","author":"Bergner","year":"1993","journal-title":"Mol. Phys."},{"issue":"21","key":"2026100610481536400_cit48","doi-asserted-by":"publisher","first-page":"1823","DOI":"10.1080\/00268970009483386","article-title":"Spin-orbit\nmatrix elements for internally contracted multireference configuration\ninteraction wavefunctions","volume":"98","author":"Berning","year":"2000","journal-title":"Mol. Phys."},{"issue":"10","key":"2026100610481536400_cit49","doi-asserted-by":"publisher","first-page":"4678","DOI":"10.1063\/1.436421","article-title":"The renormalized\nNumerov method applied to calculating bound states of the coupled-channel\nSchroedinger equation","volume":"69","author":"Johnson","year":"1978","journal-title":"J. Chem. Phys."},{"issue":"18","key":"2026100610481536400_cit50","doi-asserted-by":"publisher","DOI":"10.1063\/1.5004718","article-title":"Accurate potential energy, dipole\nmoment curves, and lifetimes of vibrational states of heteronuclear\nalkali dimmers","volume":"140","author":"Fedorov","year":"2014","journal-title":"J. Chem. Phys."},{"issue":"10","key":"2026100610481536400_cit51","doi-asserted-by":"publisher","first-page":"4628","DOI":"10.1063\/1.435569","article-title":"Radiative and nonradiative lifetimes\nfor vibrational levels of the A 1\u03a3+ state of 7LiH","volume":"68","author":"Zemke","year":"1978","journal-title":"J. Chem. Phys."},{"key":"2026100610481536400_cit52","volume-title":"2016 NIST Atomic Spectra\nDatabase (Version 5.6) (Gaithersburg, MD: National Institute of Standards\nand Technology) Online","author":"Kramida","year":"2022"},{"issue":"2","key":"2026100610481536400_cit53","doi-asserted-by":"publisher","first-page":"181","DOI":"10.1002\/jcc.540040210","article-title":"Gaussian basis sets for the fourth-row\nmain group elements, In\u2013Xe","volume":"4","author":"Stro\u0308mberg","year":"1983","journal-title":"J. Comput.\nChem."},{"issue":"1\u20132","key":"2026100610481536400_cit54","doi-asserted-by":"publisher","first-page":"85","DOI":"10.1016\/0009-2614(95)01201-2","article-title":"Ab initio adiabatic and diabatic permanent dipoles\nfor the low-lying states of the LiH molecule. A direct illustration\nof the ionic character","volume":"247","author":"Berriche","year":"1995","journal-title":"Chem. Phys. Lett."},{"issue":"18","key":"2026100610481536400_cit55","doi-asserted-by":"publisher","DOI":"10.1088\/0953-4075\/39\/18\/011","article-title":"Theoretical study\nof the CsH molecule:\nadiabatic and diabatic potential energy curves and dipole moments","volume":"39","author":"Zrafi","year":"2006","journal-title":"J. Phys. B:At., Mol. Opt. Phys."},{"issue":"4","key":"2026100610481536400_cit56","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.65.042513","article-title":"Ab initio adiabatic\nand diabatic energies and dipole moments of the RbH molecule","volume":"65","author":"Khelifi","year":"2002","journal-title":"Phys. Rev. A"},{"issue":"3","key":"2026100610481536400_cit57","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2019.1605098","article-title":"Theoretical study of\nthe LiNa molecule\nbeyond the Born\u2013Oppenheimer approximation: adiabatic and diabatic\npotential energy curves, radial coupling, adiabatic correction, dipole\nmoments and vibrational levels","volume":"118","author":"Mabrouk","year":"2020","journal-title":"Mol. Phys."},{"issue":"7","key":"2026100610481536400_cit58","doi-asserted-by":"publisher","DOI":"10.1088\/1367-2630\/ab9429","article-title":"Ab initio\nelectronic structure and prospects for the formation of ultracold\ncalcium\u2013alkali-metal-atom molecular ions","volume":"22","author":"Zrafi","year":"2020","journal-title":"New J. Phys."},{"issue":"12","key":"2026100610481536400_cit59","doi-asserted-by":"publisher","DOI":"10.1088\/1402-4896\/ad0334","article-title":"Accurate ab initio\ncalculations of\nadiabatic energy and dipole moment: Prospects for the formation of\ncold Alkaline-Earth-Francium molecular ions ALKE-Fr+ (ALKE= Be, Mg,\nCa, and Sr)","volume":"98","author":"Zrafi","year":"2023","journal-title":"Phys. Scr."},{"issue":"31","key":"2026100610481536400_cit60","doi-asserted-by":"publisher","first-page":"18511","DOI":"10.1039\/D2CP00808D","article-title":"Electronic\nstructure, cold ion\u2013atom elastic collision properties and possibility\nof laser cooling of BeCs+ molecular ion","volume":"24","author":"Ladjimi","year":"2022","journal-title":"Phys.\nChem. Chem. Phys."},{"issue":"3","key":"2026100610481536400_cit61","doi-asserted-by":"publisher","DOI":"10.1088\/1402-4896\/ad2145","article-title":"Electronic structure\nof ground and low-lying excited\nstates of BaLi+ molecular ion: SO effect, radiative lifetimes and\nFranck-Condon factor","volume":"99","author":"Akkari","year":"2024","journal-title":"Phys. Scr."},{"issue":"7317","key":"2026100610481536400_cit62","doi-asserted-by":"publisher","first-page":"820","DOI":"10.1038\/nature09443","article-title":"Laser cooling\nof a diatomic molecule","volume":"467","author":"Shuman","year":"2010","journal-title":"Nature"},{"issue":"2","key":"2026100610481536400_cit63","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.89.021401","article-title":"Prospects for narrow-line\ncooling of KRb molecules in the rovibrational ground state","volume":"89","author":"Kobayashi","year":"2014","journal-title":"Phys. Rev. A"}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.6c07644","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/39\/60119\/68559797\/acsomega.6c07644.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/39\/60119\/68559797\/acsomega.6c07644.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T15:23:26Z","timestamp":1791300206000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/acsodf\/article\/11\/39\/60119\/5433019\/Ab-Initio-Investigation-of-the-Electronic"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,18]]},"references-count":62,"journal-issue":{"issue":"39","published-online":{"date-parts":[[2026,9,18]]},"published-print":{"date-parts":[[2026,10,6]]}},"URL":"https:\/\/doi.org\/10.1021\/acsomega.6c07644","relation":{},"ISSN":["2470-1343"],"issn-type":[{"value":"2470-1343","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,18]]}}}