Parity violation effects on the electric field gradient.

Area of Science:

• Theoretical Chemistry
• Quantum Chemistry
• Spectroscopy

Background:

• Parity violation (PV) effects are subtle quantum phenomena.
• Electric field gradients (EFG) and nuclear quadrupole coupling constants (NQCC) are sensitive spectroscopic probes.
• Chiral molecules offer unique environments for studying PV.

Purpose of the Study:

• To investigate parity violation (PV) effects on EFG and NQCC in various chiral molecules.
• To present formal expressions and calculations of PV effects on EFG at the four-component (4c) Dirac-Hartree-Fock level.
• To identify suitable candidates for future PV measurements in NQCC.

Main Methods:

• Utilizing a four-component (4c) relativistic framework.
• Performing Dirac-Hartree-Fock calculations.
• Analyzing PV effects on EFG and NQCC for systems like XHFClY, NUHXY, and NUF XY.

Main Results:

• Formal expressions for PV effects on EFG at the 4c Dirac-Hartree-Fock level are derived for the first time.
• PV effects on NQCC for uranium-containing systems are two orders of magnitude lower than current experimental precision.
• The chiral molecule NUHFCl is identified as a promising candidate for future PV measurements in NQCC.

Conclusions:

• The study provides a theoretical foundation for calculating PV effects in chiral systems.
• Specific uranium compounds exhibit NQCC PV effects within reach of future experimental capabilities.
• Basis set, nuclear charge distribution, and kinetic balance are important factors in these calculations.