Parity Violation Effects on the Electric Field Gradient

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-03-20 DOI:10.1039/d4cp04840g

Juan José Aucar, Alejandro Fabián Maldonado

引用次数: 0

Abstract

The parity violation (PV) effects on the electric field gradient (EFG) and the nuclear quadrupole coupling constant (NQCC) of a wide variety of chiral systems are studied in a four-component (4c) framework. Formal expressions and calculations of the PV effects on the EFG are presented for the first time at 4c Dirac Hartree-Fock level. The chiral systems studied are XHFClY (X = C, Sn; Y = Br, I, At) molecules together with NUHXY (X, Y = F, Cl, Br, I) and NUFXY (X, Y = Cl, Br, I) uranium containing systems. We found that for the latter, calculations of PV effects on NQCC are two orders of magnitude lower than the current experimental precision and they are suitable candidates for future PV measurements in NQCC, in particular the NUHFCl chiral molecule. The dependence on the basis set, the nuclear charge distribution model and the kinetic balance prescription related to the negative-energy states is also analysed.

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.