The high effective electric field (Eeff) experienced by the unpaired electron in an atom or a molecule is one of the key ingredients in the success of electron electric dipole moment (eEDM) experiment and its precise calculation requires a very accurate theory. We, therefore, employed the Z-vector method in the relativistic coupled-cluster framework and found that HgH has a very large Eeff value (123.2 GV/cm) which makes it a potential candidate for the next generation eEDM experiment. Our study also reveals that it has a large scalar-pseudoscalar (S-PS) P,T-violating interaction constant, Ws = 284.2 kHz. To judge the accuracy of the obtained results, we have calculated parallel and perpendicular magnetic hyperfine structure (HFS) constants and compared with the available experimental values. The results of our calculation are found to be in nice agreement with the experimental values. Therefore, by looking at the HFS results, we can say that both Eeff and Ws values are also very accurate. Further, We have derived the relationship between these quantities and the ratio which will help to get model independent value of eEDM and S-PS interaction constant.
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http://dx.doi.org/10.1063/1.4944673 | DOI Listing |
J Chem Phys
January 2025
Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.
Electronic spectra for OThF have been recorded using fluorescence excitation and two-photon resonantly enhanced ionization techniques. Multiple vibronic bands were observed in the 340-460 nm range. Dispersed fluorescence spectra provided ground state vibrational constants and evidence of extensive vibronic state mixing at higher excitation energies.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Van Swinderen Institute for Particle Physics and Gravity, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
In this work, the molecular enhancement factors of the P,T-odd interactions involving the electron electric dipole moment (Wd) and the scalar-pseudoscalar nucleon-electron couplings (Ws) are computed for the ground state of the bimetallic molecules YbCu, YbAg, and YbAu. These systems offer a promising avenue for creating cold molecules by associating laser-cooled atoms. The relativistic coupled-cluster approach is used in the calculations, and a thorough uncertainty analysis is performed to give accurate and reliable uncertainties to the obtained values.
View Article and Find Full Text PDFJ Phys Chem Lett
December 2024
Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States.
J Phys Chem A
October 2024
Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
FeH is one of the most challenging diatomic molecules to study under electronic structure theory. Here, we have successfully studied 22 electronic states of FeH using multireference configuration interaction (MRCI), Davidson-corrected MRCI (MRCI+Q), and coupled cluster singles, doubles, and perturbative triples [CCSD(T)] levels of theory. We report their potential energy curves (PECs), excitation energies, dissociation energies, equilibrium electronic configurations, and a series of spectroscopic constants with the use of augmented triple-ζ, quadruple-ζ, and quintuple-ζ quality correlation consistent basis sets.
View Article and Find Full Text PDFJ Chem Theory Comput
October 2024
J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague 8, Czech Republic.
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