Fast hydrogen elimination from the [Ru(PH3)3(CO)(H)2] and [Ru(PH3)4(H)2] complexes in the first singlet excited states: A diabatic quantum dynamics study

Oriol Vendrell, Miquel Moreno, José M. Lluch

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4 Citations (Scopus)

Abstract

The photoelimination of molecular hydrogen in the lowest two excited singlet states was analyzed. The diabatic potential energy surfaces (2D-PES) curves of the ground and lowest ten singlet and triplet excited states were modeled by fitting analytical functions. The time evolution in these 2D-PES was followed by means of a fast Fourier transform algorithm to solve the Schrödinger equation. It was observed that the H2 elimination occured in less than 10 fs when the wave packet propagation were performed on the PES obtained after relaxation of metal complexes.
Original languageEnglish
Pages (from-to)6258-6267
JournalJournal of Chemical Physics
Volume121
Issue number13
DOIs
Publication statusPublished - 1 Oct 2004

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