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Yang R, Gao Y, Tang B, et al. The ab initio study of laser cooling of BBr and BCl. Phys Chem Chem Phys. 2014;17(3):1900-6doi: 10.1039/c4cp04781h.
Yang, R., Gao, Y., Tang, B., & Gao, T. (2015). The ab initio study of laser cooling of BBr and BCl. Physical chemistry chemical physics : PCCP, 17(3), 1900-6. https://doi.org/10.1039/c4cp04781h
Yang, Rong, et al. "The ab initio study of laser cooling of BBr and BCl." Physical chemistry chemical physics : PCCP vol. 17,3 (2015): 1900-6. doi: https://doi.org/10.1039/c4cp04781h
Yang R, Gao Y, Tang B, Gao T. The ab initio study of laser cooling of BBr and BCl. Phys Chem Chem Phys. 2015 Jan 21;17(3):1900-6. doi: 10.1039/c4cp04781h. Epub 2014 Dec 04. PMID: 25473814.
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Phys Chem Chem Phys. 2015 Jan 21;17(3):1900-6. doi: 10.1039/c4cp04781h. Epub 2014 Dec 04.

The ab initio study of laser cooling of BBr and BCl.

Physical chemistry chemical physics : PCCP

Rong Yang, Yufeng Gao, Bin Tang, Tao Gao

Affiliations

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, PR China. [email protected].

PMID: 25473814 DOI: 10.1039/c4cp04781h

Abstract

We investigate the feasibility of laser cooling BBr and BCl using ab initio quantum chemistry. The multi-reference configuration interaction method (MRCI) is used to calculate the ground state X(1)Σ(+) and the low-lying excited state A(1)Π, where Davidson modification with the Douglas-Kroll scalar relativistic correction is also taken into account. The calculated spectroscopic constants are in good agreement with available experimental values. The potential energy curves, permanent dipole moments (PDMs), transition dipole moments (TDMs) followed by Franck-Condon factors and radiative times for the transitions from the A(1)Π state to the ground state X(1)Σ(+) are obtained as well. The determined Franck-Condon factors are highly diagonally distributed and the evaluated radiative lifetimes are of the order of nanoseconds. Furthermore, the a(3)Π→ X(1)Σ(+) transitions of BBr and BCl are also strongly diagonal and the X(1)Σ(+)→ A(1)Π transitions perhaps can be followed by the X(1)Σ(+)→ a(3)Π transitions to attain a lower Doppler temperature. Long-range behavior of BBr and BCl has also been studied, and a double well is found in the A(1)Π state of BBr. The shallow long-range well might open up even more channels for laser cooling of BBr. The results demonstrate the possibility of laser cooling BBr and BCl, and provide a promising theoretical reference for further research on BBr and BCl.

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