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

Eric Clot, Juergen Eckert

Research output: Contribution to journalArticle

18 Scopus citations

Abstract

A two-dimensional dynamical parametrized model is derived to study the M-(H2) 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 H2 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.

Original languageEnglish
Pages (from-to)8855-8863
Number of pages9
JournalJournal of the American Chemical Society
Volume121
Issue number38
DOIs
StatePublished - Sep 29 1999

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