Unravelling strong temperature-dependence of JHD in transition metal hydrides : solvation and non-covalent interactions versus temperature-elastic H-H bonds
A number of transition metal hydrides reveal intriguing temperature-dependent JHD in their deuterated derivatives and possibly the temperature dependent hydrogen-hydrogen distance (r(H-H)) as well. Previously, theoretical studies rationalized JHD and r(H-H) changes in such compounds through a “temperature-elastic” structure model with a significant population of vibrational states in an anharmonic
