TY - JOUR
T1 - Laser cooling and electronic structure studies of BaI molecule
AU - Mostafa, Ali
AU - El-Kork, Nayla
AU - Zeid, Israa
AU - Korek, Mahmoud
N1 - Funding Information:
This publication is based upon work supported by the Khalifa University of Science and Technology under Award No. CIRA-2019-054. Khalifa University High power computer was used for the completion of this work. Faculty: N.E.K is partly supported by the internal grant (8474000336-KU-SPSC)
Publisher Copyright:
© 2022 Elsevier B.V.
PY - 2022/6
Y1 - 2022/6
N2 - Literature shows a lack of laser cooling studies of Barium Monohalide (BaI) diatomic molecules. In this work, we present a series of calculations using the ab initio complete active space self-consistent field (CASSCF)/MRCI approach with Davidson correction to fill out this gap. The adiabatic potential energy curves, the static dipole moment curves, and the spectroscopic parameters have been investigated for the bound low-lying electronic states. The ro-vibrational constants Ev, Bv, Dv, and the turning points Rmin and Rmax were also examined for the surveyed electronic states. The calculation of the transition dipole moment curves for the X2Σ+- (1)2Π transition, the Franck-Condon factor, the radiative lifetime, the branching ratio, the laser cooling scheme, and the buffer gas study prove that the molecule BaI is a good candidate for a Doppler laser cooling experiment.
AB - Literature shows a lack of laser cooling studies of Barium Monohalide (BaI) diatomic molecules. In this work, we present a series of calculations using the ab initio complete active space self-consistent field (CASSCF)/MRCI approach with Davidson correction to fill out this gap. The adiabatic potential energy curves, the static dipole moment curves, and the spectroscopic parameters have been investigated for the bound low-lying electronic states. The ro-vibrational constants Ev, Bv, Dv, and the turning points Rmin and Rmax were also examined for the surveyed electronic states. The calculation of the transition dipole moment curves for the X2Σ+- (1)2Π transition, the Franck-Condon factor, the radiative lifetime, the branching ratio, the laser cooling scheme, and the buffer gas study prove that the molecule BaI is a good candidate for a Doppler laser cooling experiment.
KW - Ab initio calculation
KW - Dipole moments
KW - Electronic structure
KW - Franck-Condon factor
KW - Laser cooling
KW - Potential energy curves
KW - Rovibrational calculation
KW - Spectroscopic constants
UR - http://www.scopus.com/inward/record.url?scp=85129490696&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2022.113717
DO - 10.1016/j.comptc.2022.113717
M3 - Article
AN - SCOPUS:85129490696
SN - 2210-271X
VL - 1212
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
M1 - 113717
ER -