Effects of isotope substitution on nuclear-quadrupole hyperfine interactions

This repository contains source code and results of calculations accompanying the manuscript:

A. Yachmenev and E. Vogt, "Enhancement of nuclear spin transitions as a resonance effect of isotope substitution" (submitted)

Contents

The folders s2cl2 and ch2cl2 contain calculation results presented in the manuscript, along with the corresponding Jupyter notebook codes.

• s2cl2/s2cl2_35_35.ipynb: calculations for the symmetric isotopologue $\text{S}_2^{35}\text{Cl}_2$
• s2cl2/s2cl2_35_37.ipynb: calculations for the asymmetric isotopologue $\text{S}_2^{35}\text{Cl}^{37}\text{Cl}$
• ch2cl2/ch2cl2_35_35.ipynb: calculations for the symmetric isotopologue $\text{CH}_2^{35}\text{Cl}_2$
• ch2cl2/ch2cl2_35_37.ipynb: calculations for the asymmetric isotopologue $\text{CH}_2^{35}\text{Cl}^{37}\text{Cl}$

Requirements

To run the calculations, you will need the Richmol code. Please refer to its repository for installation instructions.

Citation

If you use this code in your research, please cite:

A. Yachmenev and E. Vogt, "Enhancement of nuclear spin transitions as a resonance effect of isotope substitution," J. Chem. Phys. 163, 164303 (2025) DOI:10.1063/5.0300952

@article{Yachmenev_JCP163_2025,
  author  = {A. Yachmenev and E. Vogt},
  title   = {Enhancement of nuclear spin transitions as a resonance effect of isotope substitution},
  year    = {2025},
  journal = {J. Chem. Phys.},
  volume = {163},
  pages = {164303},
  url = {https://doi.org/10.1063/5.0300952},
  DOI = {10.1063/5.0300952},
}

Contact

For questions or feedback, feel free to open an issue or reach out to the authors directly via andrey.yachmenev@robochimps.com and emil.vogt@cfel.de