NaK; Quantum dynamics; Time-dependent wave packet; Ultrafast time-resolved femtosecond spectroscopy; Photo dissociation; temperature effects

Nuclear motion quantum calculations have been performed on mono- and bidimensional versions of the potential energy surface for complex [Ru(η2-H2)(C5H5)(H2PCH2PH2)]+, both with the Discrete Variable Representation (DVR) and Finite Basis Representation (FBR) methodologies. It is found that the DVR methodology produces accurate vibrational energy levels and wave functions at a much lower CPU cost. The DVR results are then used to carry out a study of the vibrational modes. Remarkable agreement between the calculated and the experimental transitions for this complex is found, for both the (η2-H2) and (η2-D2) isotopomers. It is found that the H–H and Ru–H2 stretchings are thoroughly mixed in this complex. Finally, it is seen that the experimental assignments of the vibrational transitions as H–H and Ru–H2 symmetric stretch should be revised.