The use of the J 0-to-1 rotational transition of dihydrogen has been extensively used to characterise the state if hydrogen in and on materials. The disadvantage of studying the rotational transition is that it is very difficult to model. These difficulties could be reduced by studying the fundamental stretch vibration at 4161 cm-1, because the calculation is now a conventional ab initio lattice dynamics problem, which are tractable with CASTEP. It is proposed to study the iron-containing metal organic framework material Fe-BTC using both the HH stretch at ~4100 cm-1 and the J 0-to-1 rotational line at 120 cm-1. Parahydrogen will be used to both simplify the spectra and increase the signal.
