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," (2025) submitted.

@article{Yachmenev,
  author  = {A. Yachmenev and E. Vogt},
  title   = {Enhancement of nuclear spin transitions as a resonance effect of isotope substitution},
  year    = {2025},
  journal = {Submitted},
  archiveprefix = {arXiv},
  arxivid = {},
  eprint = {},
  primaryclass = {physics},
  arxiv = {},
}

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