Accurate calculation of the interaction of a barium monofluoride molecule with an argon atom: A step towards using matrix isolation of BaF for determining the electron electric dipole moment

被引：7

作者：

Koyanagi, G. K. ^{[1
]}

Lambo, R. L. ^{[1
]}

Ragyanszki, A. ^{[1
]}

Fournier, R. ^{[1
]}

Horbatsch, M. ^{[1
]}

Hessels, E. A. ^{[1
]}

机构：

[1] York Univ, Toronto, ON, Canada

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 2023年 / 391卷

基金：

加拿大自然科学与工程研究理事会;

关键词：

Barium monofluoride; Argon; Triatomic; Matrix isolation; Electron electric dipole moment; POTENTIAL-ENERGY SURFACE; WAVE-FUNCTIONS; BASIS-SETS; MICROWAVE;

D O I：

10.1016/j.jms.2023.111736

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Calculations of the BaF-Ar triatomic system are performed with a relativistic Hamiltonian and coupled cluster theory at the CCSD(T) level for 1386 positions of the Ar atom relative to the BaF molecule. Calculations are repeated with increasing basis sets (double-, triple-, quadruple-and quintuple-zeta), and these are extrapolated to estimate the complete-basis-set limit. The resulting energies provide a potential energy for the interaction of an Ar atom with a BaF molecule. A fit is presented that parametrizes this potential. This work is needed for an understanding of the position, modes of motion and energy shifts of BaF isolated in an Ar matrix. This understanding will guide the EDM3 collaboration in its pursuit of a precision measurement of the electron electric dipole moment using BaF isolated in a cryogenic Ar matrix.

引用

页数：5

共 37 条

[1] Improved limit on the electric dipole moment of the electron [J].