Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Joumana, Assaf"'
Publikováno v:
Journal of Molecular Modeling. 28
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7a1e5338fc575bd6c065dfcadeae65d6
https://doi.org/10.1007/s00894-022-05157-0
https://doi.org/10.1007/s00894-022-05157-0
Publikováno v:
Journal of molecular modeling. 28(6)
Spectroscopic investigation of lanthanum monofluoride molecule LaF is carried out by ab-initio methods and all the observed band systems are predicted through the fine structure of LaH. This structure consisted of 67 Ω
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::0f763aae7e729b41a9d4e23807b1457b
https://pubmed.ncbi.nlm.nih.gov/35618856
https://pubmed.ncbi.nlm.nih.gov/35618856
Publikováno v:
Pedagogical Research. 7:em0138
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5b79b2475b104ade8ed3ff2e2981bdab
https://doi.org/10.29333/pr/12475
https://doi.org/10.29333/pr/12475
By ab-initio methods, the spectroscopy of lanthanum hydride molecule LaH is predicted and the states involved in all the observed band systems are assigned. So, 34 low - lying 1,3Λ(±) states located below 31400 cm−1 are calculated and 67 Ω(±) s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c29490afcd783aec32b3a71557c3729c
Publikováno v:
Journal of Molecular Structure. 1178:458-466
By ab-initio methods, the spin-orbit coupling effects of Lu on the low-lying electronic states of 175 Lu 19 F are calculated. Thus, allowing for the first time the prediction of the nine observed transition systems in a very good agreement. This is e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::269cc2291bd1fb3002853fc4973a95a0
https://doi.org/10.1016/j.molstruc.2018.10.017
https://doi.org/10.1016/j.molstruc.2018.10.017
Publikováno v:
Journal of Quantitative Spectroscopy and Radiative Transfer. 189:421-427
A theoretical investigation of the lowest molecular states of LuBr located below 41,700 cm−1 in the 2S+1Λ(+/−) and Ω(±) representations when including the spin-orbit effects, has been performed through SA-CASSCF and MRCI calculations. Potentia
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c8c2359ae0225e68d4d230bb36f4847
https://doi.org/10.1016/j.jqsrt.2016.12.018
https://doi.org/10.1016/j.jqsrt.2016.12.018
Publikováno v:
Computational and Theoretical Chemistry. 1187:112941
By ab-initio methods, the electronic structure of LuO located below 38,700 cm−1 is predicted. So, 25 low-lying (2s+1)Λ(±) electronic states have been computed and their PECs with their spectroscopic constants are all reported. For this molecule,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f7c32d3aafd7724a41a17ba09a54fa58
https://doi.org/10.1016/j.comptc.2020.112941
https://doi.org/10.1016/j.comptc.2020.112941
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 118:1129-1134
CASSCF/MRCI calculations using Effective Core Potential (ECP) basis sets for both Lu and I atoms, have been performed for the first 22 electronic states in the representation (2s+1)Λ((±)) for the LuI molecule. This investigation included the corres
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9c0efb4646114016b5674ecaec5770b
https://doi.org/10.1016/j.saa.2013.09.099
https://doi.org/10.1016/j.saa.2013.09.099