Laser cooling and electronic structure studies of CaK and its ions CaK±
Aiming at a laser cooling investigation, we have used ab initio complete active space self consistent field (CASSCF)/(MRCI +Q) calculations to study the electronic structure of the diatomic molecule CaK and its molecular ions CaK ^+ and CaK ^− . The potential energy curves and the static dipole mome...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2021-01-01
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| Series: | New Journal of Physics |
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| Online Access: | https://doi.org/10.1088/1367-2630/abd50d |
| _version_ | 1827872930168569856 |
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| author | Amal Moussa Nayla El-Kork Mahmoud Korek |
| author_facet | Amal Moussa Nayla El-Kork Mahmoud Korek |
| author_sort | Amal Moussa |
| collection | DOAJ |
| description | Aiming at a laser cooling investigation, we have used ab initio complete active space self consistent field (CASSCF)/(MRCI +Q) calculations to study the electronic structure of the diatomic molecule CaK and its molecular ions CaK ^+ and CaK ^− . The potential energy curves and the static dipole moment curves have been investigated for the considered molecules along with the spectroscopic constants T _e , ω _e , B _e , and R _e , in addition to the values of dipole moment μ _e and dissociation energy D _e . Overall, 19 and 14 electronic states have been studied respectively for CaK, CaK ^+ , from which 12 for CaK and six for CaK ^+ have been investigated here for the first time. Our obtained results agree well with data related to states that have been previously examined. Nineteen electronic states have been explored for CaK ^− , which up to our knowledge have not been previously calculated. The transition dipole moments have been calculated for the lowest Σ ^+ –Σ ^+ and Σ ^+ –Π transitions along with the Franck–Condon factor, Einstein coefficient, the spontaneous radiative lifetime, and the emission oscillator strength corresponding to the investigated transitions. A ro-vibrational analysis has been done via the canonical function approach, where the vibrational parameters E _v , B _v , D _v, and the turning points R _min and R _max have been determined. These calculations showed that the molecule CaK is a suitable candidate for Doppler laser cooling, and we propose a laser cooling scheme to this end. The Doppler limit temperature T _D and recoil temperature T _r have values as low as T _D = 51 μ K and T _r = 156 nK. The results should provide a useful reference for experimental spectroscopic and ultra-cold molecular physics studies. |
| first_indexed | 2024-03-12T16:30:28Z |
| format | Article |
| id | doaj.art-5e09cd6a8c6b4eec9075d85d7b8a39ff |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:30:28Z |
| publishDate | 2021-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-5e09cd6a8c6b4eec9075d85d7b8a39ff2023-08-08T15:30:51ZengIOP PublishingNew Journal of Physics1367-26302021-01-0123101301710.1088/1367-2630/abd50dLaser cooling and electronic structure studies of CaK and its ions CaK±Amal Moussa0Nayla El-Kork1Mahmoud Korek2https://orcid.org/0000-0001-9684-8433Faculty of Science, Beirut Arab University , P.O. Box 11-5020 Riad El Solh, Beirut 1107 2809, LebanonDepartment of Physics, Khalifa University , Abu Dhabi, United Arab EmiratesFaculty of Science, Beirut Arab University , P.O. Box 11-5020 Riad El Solh, Beirut 1107 2809, LebanonAiming at a laser cooling investigation, we have used ab initio complete active space self consistent field (CASSCF)/(MRCI +Q) calculations to study the electronic structure of the diatomic molecule CaK and its molecular ions CaK ^+ and CaK ^− . The potential energy curves and the static dipole moment curves have been investigated for the considered molecules along with the spectroscopic constants T _e , ω _e , B _e , and R _e , in addition to the values of dipole moment μ _e and dissociation energy D _e . Overall, 19 and 14 electronic states have been studied respectively for CaK, CaK ^+ , from which 12 for CaK and six for CaK ^+ have been investigated here for the first time. Our obtained results agree well with data related to states that have been previously examined. Nineteen electronic states have been explored for CaK ^− , which up to our knowledge have not been previously calculated. The transition dipole moments have been calculated for the lowest Σ ^+ –Σ ^+ and Σ ^+ –Π transitions along with the Franck–Condon factor, Einstein coefficient, the spontaneous radiative lifetime, and the emission oscillator strength corresponding to the investigated transitions. A ro-vibrational analysis has been done via the canonical function approach, where the vibrational parameters E _v , B _v , D _v, and the turning points R _min and R _max have been determined. These calculations showed that the molecule CaK is a suitable candidate for Doppler laser cooling, and we propose a laser cooling scheme to this end. The Doppler limit temperature T _D and recoil temperature T _r have values as low as T _D = 51 μ K and T _r = 156 nK. The results should provide a useful reference for experimental spectroscopic and ultra-cold molecular physics studies.https://doi.org/10.1088/1367-2630/abd50dlaser coolingFranck–Condon factordipole momentpotential energy curvesspectroscopic constantselectronic structure |
| spellingShingle | Amal Moussa Nayla El-Kork Mahmoud Korek Laser cooling and electronic structure studies of CaK and its ions CaK± New Journal of Physics laser cooling Franck–Condon factor dipole moment potential energy curves spectroscopic constants electronic structure |
| title | Laser cooling and electronic structure studies of CaK and its ions CaK± |
| title_full | Laser cooling and electronic structure studies of CaK and its ions CaK± |
| title_fullStr | Laser cooling and electronic structure studies of CaK and its ions CaK± |
| title_full_unstemmed | Laser cooling and electronic structure studies of CaK and its ions CaK± |
| title_short | Laser cooling and electronic structure studies of CaK and its ions CaK± |
| title_sort | laser cooling and electronic structure studies of cak and its ions cak |
| topic | laser cooling Franck–Condon factor dipole moment potential energy curves spectroscopic constants electronic structure |
| url | https://doi.org/10.1088/1367-2630/abd50d |
| work_keys_str_mv | AT amalmoussa lasercoolingandelectronicstructurestudiesofcakanditsionscak AT naylaelkork lasercoolingandelectronicstructurestudiesofcakanditsionscak AT mahmoudkorek lasercoolingandelectronicstructurestudiesofcakanditsionscak |