Aucar Ignacio Agustín, Borschevsky Anastasia
Instituto de Modelado e Innovación Tecnológica (UNNE-CONICET), Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avda. Libertad, 5460 Corrientes, Argentina.
Faculty of Science and Engineering, Van Swinderen Institute for Particle Physics and Gravity, University of Groningen, 9747 AG Groningen, The Netherlands.
J Chem Phys. 2021 Oct 7;155(13):134307. doi: 10.1063/5.0065487.
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 HX (X = O, S, Se, Te, and Po) 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 HPo enantiomers; on the nonrelativistic level of theory, this energy difference is 0.1 mHz only.
我们提出了一种四分量相对论方法，用于描述核自旋相关的宇称破缺（PV）弱核力对核自旋旋转（NSR）张量的影响。该形式体系是在基于狄拉克 - 库仑哈密顿量的四分量极化传播子理论中推导出来的。此类计算对于规划和解释未来可能通过在NSR光谱中观测PV效应来严格检验标准模型的实验非常重要。该理论对手性分子HX（X = O、S、Se、Te和Po）的探索性应用说明了相对论对这些贡献的显著影响。特别是，对于某些二面角，无自旋和自旋 - 轨道效应甚至符号相反，并且对于较重的原子核，后者完全占主导。包括宇称破缺电弱相互作用的各向同性核自旋旋转常数的相对论四分量计算表明，HPo对映体之间的频率差高达4.2 mHz；在非相对论理论水平上，这种能量差仅为0.1 mHz。
