TY - JOUR
T1 - Theoretical electronic structure of the molecules SrX (X = Li, Na, K) toward laser cooling study
AU - Zeid, Israa
AU - Atallah, Tanya
AU - Kontar, Sahar
AU - Chmaisani, Wael
AU - El-Kork, Nayla
AU - Korek, Mahmoud
N1 - Publisher Copyright:
© 2018 Elsevier B.V.
PY - 2018/2/15
Y1 - 2018/2/15
N2 - The potential energy curves of the low-lying electronic states of the SrX (X = Li, Na, K) molecules have been investigated by using the ab initio CASSCF/(MRCI + Q) calculation. For the considered electronic states the spectroscopic constants Te, ωe, Be, Re, αe, De the static and transition dipole moment curves, and the Franck-Condon factor (FCF) have been calculated. The study of the nuclear motion using the canonical functions approach allowed to determine different vibrational constants Ev, Bv, Dv and the turning points Rmin and Rmax up to the vibrational level v = 105. The comparison of the investigated data shows a very good agreement with those given in literature. These results have a great significance to experimentalists as they provide efficient routes to form cold alkali and alkaline earth molecules in low-lying vibrational states via experimental techniques.
AB - The potential energy curves of the low-lying electronic states of the SrX (X = Li, Na, K) molecules have been investigated by using the ab initio CASSCF/(MRCI + Q) calculation. For the considered electronic states the spectroscopic constants Te, ωe, Be, Re, αe, De the static and transition dipole moment curves, and the Franck-Condon factor (FCF) have been calculated. The study of the nuclear motion using the canonical functions approach allowed to determine different vibrational constants Ev, Bv, Dv and the turning points Rmin and Rmax up to the vibrational level v = 105. The comparison of the investigated data shows a very good agreement with those given in literature. These results have a great significance to experimentalists as they provide efficient routes to form cold alkali and alkaline earth molecules in low-lying vibrational states via experimental techniques.
KW - Ab initio calculation
KW - Dipole moments, Franck-Condon factor, and rovibrational calculation
KW - Electronic structure
KW - Potential energy curves
KW - Spectroscopic constants
UR - http://www.scopus.com/inward/record.url?scp=85044651102&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2018.01.013
DO - 10.1016/j.comptc.2018.01.013
M3 - Article
AN - SCOPUS:85044651102
SN - 2210-271X
VL - 1126
SP - 16
EP - 32
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
ER -