Theoretical study of electronic structure and properties of Radium-monochalcogens molecules
ORAL
Abstract
Diatomic molecules containing heavy radioactive atoms have attracted significant interest due to their potential applications in searches for new physics associated with parity- (P) and time-reversal- (T) violating effects [1]. In particular, RaX molecules, where X is a group-16 or group-17 element, have received special attention [2].
Recent advances in molecular spectroscopy of these exotic RaX systems have opened a unique opportunity to investigate their electronic structure and molecular properties [3], providing promising platforms both for tests of physics beyond the Standard Model and for understanding the chemistry of radium-containing molecules.
In this work, we theoretically investigate the electronic structure and associated properties of RaX molecules with chalcogen atoms (X = O, S, Se). Our calculations employ state-of-the-art ab initio quantum chemistry methods that incorporate essential electron correlation and relativistic effects while maintaining computational feasibility. We compute adiabatic electronic potential energy curves, permanent electric dipole moments, static and dynamic dipole polarizabilities, and long-range dispersion coefficients. These results provide a first approach for the characterization of Ra-monochalcogens molecules and are expected to support and guide future experimental studies in this direction.
[1] M. Safronova, D. Budker, D. DeMille, D. F. Kimball, A. Derevianko, C. Clark, Search for New Physics with Atoms and Molecules, Reviews of Modern Physics 90, 025008 (2018)
[2] T.A.Isaev et. al, Ab initio study and assignment of electronic states in molecular RaCl, Journal of Quantitative Spectroscopy and Radiative Transfer 269, 107649 (2021)
[3] R. F. Garcia-Ruiz et. al, Spectroscopy of short-lived radioactive, Nature 581, 396400, (2020)
Recent advances in molecular spectroscopy of these exotic RaX systems have opened a unique opportunity to investigate their electronic structure and molecular properties [3], providing promising platforms both for tests of physics beyond the Standard Model and for understanding the chemistry of radium-containing molecules.
In this work, we theoretically investigate the electronic structure and associated properties of RaX molecules with chalcogen atoms (X = O, S, Se). Our calculations employ state-of-the-art ab initio quantum chemistry methods that incorporate essential electron correlation and relativistic effects while maintaining computational feasibility. We compute adiabatic electronic potential energy curves, permanent electric dipole moments, static and dynamic dipole polarizabilities, and long-range dispersion coefficients. These results provide a first approach for the characterization of Ra-monochalcogens molecules and are expected to support and guide future experimental studies in this direction.
[1] M. Safronova, D. Budker, D. DeMille, D. F. Kimball, A. Derevianko, C. Clark, Search for New Physics with Atoms and Molecules, Reviews of Modern Physics 90, 025008 (2018)
[2] T.A.Isaev et. al, Ab initio study and assignment of electronic states in molecular RaCl, Journal of Quantitative Spectroscopy and Radiative Transfer 269, 107649 (2021)
[3] R. F. Garcia-Ruiz et. al, Spectroscopy of short-lived radioactive, Nature 581, 396400, (2020)
–
Presenters
-
Jesús Pérez-Ríos
- Stony Brook University (SUNY)