Anharmonic treatment of vibrational resonance polyads--the diborane: a critical case for numerical methods
Résumé
Based on accurate computational results, the IR spectra of diborane B2H6 and its deuterated derivative B2D6 were experimentally revisited to reconsider or complete their band assignments. A pure, variational approach, developed in both mechanical and electrical anharmonicities, was applied to study the diborane molecule for which many uncertainties remain in the spectral IR assignment. This work, together with all the experiments on this system over recent decades, shows the difficulty of interpreting the spectral data, making it a "benchmark" ideal for testing the mathematical approaches for the implementation of vibrational codes.