Semiclassical initial value representation description of molecular structure problems: An elongated dihydrogen ruthenium complex

Laia Torres, Ricard Gelabert, Xavier Giménez, Miquel Moreno, José M. Lluch

Research output: Contribution to journalArticleResearchpeer-review

8 Citations (Scopus)

Abstract

The molecular geometry mismatch between the predictions by electronic structure theory and the results from neutron diffraction experiments was explained in terms of the wave function delocalization, as a consequence of highly anharmonic potential energy surface. Hence, it evidences an interesting quantum effect associated to the nuclear motion, since it causes the equilibrium geometry to fall clearly apart from the method by electronic structure calculations. This was a strong counterintuitive result from the established chemical point of view.
Original languageEnglish
Pages (from-to)7094-7101
JournalJournal of Chemical Physics
Volume117
Issue number15
DOIs
Publication statusPublished - 15 Oct 2002

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