From inelastic neutron scattering to structural information. A two-dimensional parametrized model to study metal-(H₂) interaction

Eric Clot (1) , Juergen Eckert (2)

1 LSDSMS - Laboratoire de structure et de dynamique des systèmes moléculaires et solides
2 LANSCE

A two-dimensional dynamical parametrized model is derived to study the M-(H-2) interaction in transition-metal molecular hydrogen complexes. The parameters have been adjusted to reproduce the observed inelastic neutron scattering transitions through a least-squares fit procedure. The vibrational levels are obtained by solving the nuclear Schrodinger equation in a discrete variable representation. From this procedure, structural information such as the barrier to rotation of the Hz ligand and the H-H distance have been obtained. The accuracy of the model is tested on four systems with M-(H2) interactions of different nature. The resulting H-H bond distances are in very good agreement with neutron diffraction structures where available.

Mots clés: SOLID-STATE; X-RAY; DIFFRACTION; DISCRETE VARIABLE REPRESENTATION; MOLECULAR-HYDROGEN COMPLEXES; EXTREMELY LOW BARRIER; DIHYDROGEN COMPLEXES; TRIATOMIC-MOLECULES; METAL-COMPLEXES; H-2 BINDING

Domaines: Chimie-Physique [physics.chem-ph]

Eric Clot, Juergen Eckert. From inelastic neutron scattering to structural information. A two-dimensional parametrized model to study metal-(H₂) interaction. Journal of the American Chemical Society, 1999, 121, pp.8855-8863. ⟨10.1021/ja9836141⟩. ⟨hal-00429113⟩