Parity-violating contributions to nuclear spin-rotation interactions and to NMR shielding constants in tetrahedral molecules

نویسندگان

چکیده

In natural processes involving weak interactions, a violation of spatial parity conservation should appear. Although the parity-violation effects are expected to be observable in molecular systems, their tiny magnitude has prevented detection date. We present theoretical analysis four-component relativistic nuclear-spin-dependent parity-violating nuclear spin-rotation and NMR shielding tensors set tetrahedral chiral molecules. This work emphasizes significant contribution ligands electronic structure center enhancing these effects, paving way for targeted design promising molecules measurements.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Spin-rotation and NMR shielding constants in HCl.

The spin-rotation and nuclear magnetic shielding constants are analysed for both nuclei in the HCl molecule. Nonrelativistic ab initio calculations at the CCSD(T) level of approximation show that it is essential to include relativistic effects to obtain spin-rotation constants consistent with accurate experimental data. Our best estimates for the spin-rotation constants of (1)H(35)Cl are CCl = ...

متن کامل

Parity-Violating Neutron Spin Rotation in a Liquid Parahydrogen Target

Our understanding of hadronic parity violation is far from clear despite nearly 50 years of theoretical and experimental progress. Measurements of low-energy parity-violating observables in nuclear systems are the only accessible means to study the flavor-conserving weak hadronic interaction. To reduce the uncertainties from nuclear effects, experiments in the few and two-body system are essent...

متن کامل

Measurement of the Parity-Violating Neutron Spin Rotation in 4He

In the meson exchange model of weak nucleon-nucleon (NN) interactions, the exchange of virtual mesons between the nucleons is parameterized by a set of weak meson exchange amplitudes. The strengths of these amplitudes from theoretical calculations are not well known, and experimental measurements of parity-violating (PV) observables in different nuclear systems have not constrained their values...

متن کامل

Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.

Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin-rotation constants are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the calculated coupled-cluster constants is established by ...

متن کامل

Ab initio and relativistic DFT study of spin-rotation and NMR shielding constants in XF₆ molecules, X = S, Se, Te, Mo, and W.

We present an analysis of the spin-rotation and absolute shielding constants of XF6 molecules (X = S, Se, Te, Mo, W) based on ab initio coupled cluster and four-component relativistic density-functional theory (DFT) calculations. The results show that the relativistic contributions to the spin-rotation and shielding constants are large both for the heavy elements as well as for the fluorine nuc...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Physical review

سال: 2022

ISSN: ['0556-2813', '1538-4497', '1089-490X']

DOI: https://doi.org/10.1103/physreva.106.062802