Relativistic study of parity-violating nuclear spin-rotation tensors

AUCAR, IGNACIO AGUSTÍN; BORSCHEVSKY, ANASTASIA

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Lugar: New York; Año: 2021 vol. 155 p. 134307 - 134307

0021-9606

We present a four-component relativistic approach to describe the effects of the nuclear spin-dependent parity-violating (PV) weak nuclear forces on nuclear spin-rotation (NSR) tensors. The formalism is derived within the four-component polarization propagator theory based on the Dirac?Coulomb Hamiltonian. Such calculations are important for planning and interpretation of possible future experiments aimed at stringent tests of the standard model through the observation of PV effects in NSR spectroscopy. An exploratory application of this theory to the chiral molecules H2X2 (X = 17O, 33S, 77Se, 125Te, and 209Po) illustrates the dramatic effect of relativity on these contributions. In particular, spin-free and spin?orbit effects are even of opposite signs for some dihedral angles, and the latter fully dominate for the heavier nuclei. Relativistic four-component calculations of isotropic nuclear spin-rotation constants, including parity-violating electroweak interactions, give frequency differences of up to 4.2 mHz between the H2Po2 enantiomers; on the nonrelativistic level of theory, this energy difference is 0.1 mHz only.