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We present high-precision ab initio calculations of the static and dynamic polarizability of the barium monohydroxide ($^{138}$BaOH) molecule, using relativistic coupled-cluster theory. By thoroughly investigating the dependence of the calculated polarizabilities on computational parameters (basis set size, treatment of relativity, level of treatment of electron correlation, and vibrational corrections), a procedure to determine uncertainties is constructed and applied. The dipole moment of BaOH is also calculated and compared to experiment, confirming the accuracy of the predicted polarizabilities. The static and dynamic ($λ=1064\;\text{nm}$) polarizability was calculated for both the ground state and the (010) vibrational bending mode, the latter state being particularly interesting for a wide range of quantum experiments. The ground state static polarizabilities were calculated to be 200.8(24) a.u. and 297(5) a.u. for the parallel and perpendicular components respectively.

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Journal
Physical review. A/Physical review, A
Published
2026-01-13
DOI
https://doi.org/10.1103/r71x-bnst
Primary Topic
Advanced Chemical Physics Studies
Type
article
Field-Weighted Citation Impact
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I. Agustín Aucar, Eifion H. Prinsen, A. K. Dutta, Steven Hoekstra et al.
Physical review. A/Physical review, A
Advanced Chemical Physics Studies
article

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I. Agustín Aucar, Eifion H. Prinsen, A. K. Dutta, Steven Hoekstra, Anastasia Borschevsky, Bart J. Schellenberg, Lukáš F. Pašteka, Sabyasachi Chakraborty
article en

Abstract

We present high-precision ab initio calculations of the static and dynamic polarizability of the barium monohydroxide ($^{138}$BaOH) molecule, using relativistic coupled-cluster theory. By thoroughly investigating the dependence of the calculated polarizabilities on computational parameters (basis set size, treatment of relativity, level of treatment of electron correlation, and vibrational corrections), a procedure to determine uncertainties is constructed and applied. The dipole moment of BaOH is also calculated and compared to experiment, confirming the accuracy of the predicted polarizabilities. The static and dynamic ($λ=1064\;\text{nm}$) polarizability was calculated for both the ground state and the (010) vibrational bending mode, the latter state being particularly interesting for a wide range of quantum experiments. The ground state static polarizabilities were calculated to be 200.8(24) a.u. and 297(5) a.u. for the parallel and perpendicular components respectively.

Physical review. A/Physical review, AVol. 113(2)
Indian Institute of Technology Bombay (IN), University of Groningen (NL), National University of the Northeast (AR), National Institute for Subatomic Physics (NL), Comenius University Bratislava (SK)
Rijksuniversiteit Groningen, Consejo Nacional de Investigaciones Científicas y Técnicas, Nederlandse Organisatie voor Wetenschappelijk Onderzoek, Vedecká Grantová Agentúra MŠVVaŠ SR a SAV, Fondo para la Investigación Científica y Tecnológica
Openalex Percentile: Top 98%
Advanced Chemical Physics Studies
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