Procedure files written for IgorPro, for the solution of the Schroedinger equation (or the radial nuclear equation) for molecular hydrogen and its isotopes. This scheme uses a known potential curve available as a vector over the inter-nuclear distance.

Python implementation is available here

For actual experiment files (IgorPro .pxp files) for H₂ and isotopologues, see repository on zenodo.

Published works from this research in the following reports:

• A. Raj, H. Hamaguchi, and H. A. Witek, J. Chem. Phys. 148, 104308 (2018).

• A. Raj, H. A. Witek, and H. Hamaguchi, Mol. Phys. 118, e1632950 (2019).

General applicability: With a known electronic potential function ( over the inter-nuclear distance) solutions for the rovibrational states (i.e. energies and the corresponding wavefunctions) can be obtained. This was tested with the case of O₂.

This documentation is incomplete. Use Issues to to raise questions and/or to request further documentation.