DiAtomic is an open-source library written in Python with useful routines for performing various computations of diatomic molecules. It supports object-oriented approach with easy to use functionality and efficiently vectorized code. It can be used to:

• compute the energy eigenvalues and eigenvectors (by solving the radial Schrodinger equation) for

  • single non-interacting electronic state
  • system of arbitrary number of coupled electronic states

• compute the transition frequencies when either PECs or term values are available

• fit of the computed energy levels to the experimental data

To install: call Python pip from the command line:

pip install diatomic-computations

Documentation: Detailed version

Example notebooks: Jupyter notebooks

Source: Python source

Cite as:

I. Havalyova and A. Pashov: Аn open-source library for calculating energy levels and spectra of diatomic molecules (2020) https://github.com/ihavalyova/Diatomic

Acknowledgements:

I.H. acknowledges partial support from the National program - Young scientists and postdoctoral candidates 2020 of Ministry of Education and Science.