Spectral Dataset for an Astrophysically Significant BaF Molecule

Karthikeyan, B.; Balachandrakumar, K.; Raja, V.S.; Rajamanickam, N.

doi:10.1007/s10812-013-9845-x

Cited by 3 publications

(5 citation statements)

References 15 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…States T e (cm BaF are in good agreement with the recent results. 14,15 For BaBr, the present results at the MRCI level are a little bigger than the values reported by Husain et al 19 Husain et al 19 calculated the FCFs using a simplied Morse oscillator model following Tuckett. From Table 2, it could be clearly seen that the Dn ¼ 0 bands of BaX have the strongest transition probability.…”

Section: Moleculecontrasting

confidence: 69%

“…Many experimental studies provided some accurate and important spectroscopic data for A 2 P 1/2 and X 2 S + 1/2 states. Earlier theoretical researches 14,15 reported BaF has highly diagonal FCFs between A 2 P 1/2 and X 2 S + 1/2 . For the X 2 S + 1/2 state of BaF, the corresponding percentage errors in R e, w e and w e c e are 1.16%, 1.85% and 2.72% with respect to experiment, 41,42 respectively.…”

Section: Potential Energy Curves (Pecs) and Spectroscopic Constantsmentioning

confidence: 98%

“…In the current study, we focus on investigating the feasibility of direct laser cooling of BaX (X ¼ F, Cl, Br, I), then proposing the scheme to perform laser cooling of BaX (X ¼ F, Cl, Br, I). Karthikeyan et al 14 have evaluated the FCFs for electronic transitions A-X of BaF molecule by employing a reliable numerical integration procedure. The calculated FCF (f 00 ) of BaF is 0.951, and the laser excitation wavelength is about 857 nm.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Ab initio theory study of laser cooling of barium monohalides

2020

View full text Add to dashboard Cite

show abstract

Section: Moleculecontrasting

confidence: 69%

Section: Potential Energy Curves (Pecs) and Spectroscopic Constantsmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Ab initio theory study of laser cooling of barium monohalides

2020

View full text Add to dashboard Cite

show abstract

“…Here, much higher quality basis sets were used, and spin-orbit coupling (SOC) effects were included at the MRCI level. The FCFs for the transition between the low-lying states of BaF were reported by Chen et al [18] using the Rydberg-Klein-Rees (RKR) approach, and by Karthikeyan et al [19] and Xu et al [20] within the Morse potential model (MPM). The DM of the ground state of BaF was also studied using the relativistic restricted active space approach combined with configuration interaction method (RASCI) [21], by relativistic coupled cluster method (RCCSD/RCCSD(T)) [22][23][24], and using relativistic effective core potential approach based on the restricted active space self-consistent-field theory (AREP-RASSCF) [25].…”

Section: Previous Investigationsmentioning

confidence: 98%

High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling

Hao

Pašteka

Visscher

et al. 2019

The Journal of Chemical Physics

View full text Add to dashboard Cite

The NL-eEDM collaboration is building an experimental setup to search for the permanent electric dipole moment of the electron in a slow beam of cold barium fluoride molecules [Eur. Phys. J. D, 72, 197 (2018)]. Knowledge of molecular properties of BaF is thus needed to plan the measurements and in particular to determine the optimal laser-cooling scheme. Accurate and reliable theoretical predictions of these properties require incorporation of both high-order correlation and relativistic effects in the calculations. In this work theoretical investigations of the ground and the lowest excited states of BaF and its lighter homologues, CaF and SrF, are carried out in the framework of the relativistic Fock-space coupled cluster (FSCC) and multireference configuration interaction (MRCI) methods. Using the calculated molecular properties, we determine the Franck-Condon factors (FCFs) for the A 2 Π 1/2 → X 2 Σ + 1/2 transition, which was successfully used for cooling CaF and SrF and is now considered for BaF. For all three species, the FCFs are found to be highly diagonal. Calculations are also performed for the B 2 Σ + 1/2 → X 2 Σ + 1/2 transition recently exploited for laser-cooling of CaF; it is shown that this transition is not suitable for laser-cooling of BaF, due to the non-diagonal nature of the FCFs in this system. Special attention is given to the properties of the A 2 ∆ state, which in the case of BaF causes a leak channel, in contrast to CaF and SrF species where this state is energetically above the excited states used in laser-cooling. We also present the dipole moments of the ground and the excited states of the three molecules and the transition dipole moments (TDMs) between the different states. Finally, using the calculated FCFs and TDMs we determine that the A 2 Π 1/2 → X 2 Σ + 1/2 transition is suitable for transverse cooling in BaF.

show abstract

“…With the help of vibronic transition probability parameters such as Franck-Condon (FC) factors, -centroids, relative intensities, oscillator strength, and vibrational temperature of diatomic molecular species, the spectroscopic technique could be very useful in the identification of molecular lines and in the estimation of relative abundance of the species in astrophysical sources. A number of workers have therefore undertaken theoretical studies to provide those parameters for diatomic molecules which are of importance not only in astrophysics, but also in the fields of gas kinetics, combustion process, and so forth [9][10][11].…”

Section: Introductionmentioning

confidence: 99%

Evaluation of the Effective Temperature of Sunspots Using Molecular Parameters of AlF

Balachandrakumar¹,

Raja²,

Karthikeyan³

et al. 2015

Advances in Astronomy

Self Cite

View full text Add to dashboard Cite

The physical conditions of celestial objects can be analyzed using the spectrum of atoms or molecules present in the object. The present work focuses on the spectroscopic analysis of astrophysically significant molecule AlF. The evaluation of Franck-Condon (FC) factors andr-centroids is done by a numerical integration procedure using the suitable potential energy curves forC1Σ+-A1Σ+,b3Σ+-a3Πr,c3Σ-a3Πr, andf3Π-a3Πrband systems of AlF molecule. The intensity of various bands is discussed with the help of derived FC factors. The band degradation and the nature of potential energy curves are studied usingr-centroid values. The vibrational temperature of sunspot is estimated to be around 1220 ± 130 K which falls in the reported temperature range of cold sunspots.

show abstract

Spectral Dataset for an Astrophysically Significant BaF Molecule

Cited by 3 publications

References 15 publications

Ab initio theory study of laser cooling of barium monohalides

Ab initio theory study of laser cooling of barium monohalides

High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling

Evaluation of the Effective Temperature of Sunspots Using Molecular Parameters of AlF

Contact Info

Product

Resources

About