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

doi:10.1063/1.1783171

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 language	English
Pages (from-to)	6258-6267
Journal	Journal of Chemical Physics
Volume	121
Issue number	13
DOIs	https://doi.org/10.1063/1.1783171
Publication status	Published - 1 Oct 2004

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10.1063/1.1783171

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title = "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",

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 Schr{\"o}dinger 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.",

author = "Oriol Vendrell and Miquel Moreno and Lluch, {Jos{\'e} M.}",

year = "2004",

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T1 - 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

AU - Vendrell, Oriol

AU - Moreno, Miquel

AU - Lluch, José M.

PY - 2004/10/1

Y1 - 2004/10/1

N2 - 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.

AB - 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.

U2 - 10.1063/1.1783171

DO - 10.1063/1.1783171

M3 - Article

SN - 0021-9606

VL - 121

SP - 6258

EP - 6267

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 13

ER -

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

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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