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Photodissociation and electronic spectroscopy of transition metal hydrides carbonyls: quantum chemistry and wave packet dynamics

Authors
Journal
Journal of Organometallic Chemistry
0022-328X
Publisher
Elsevier
Publication Date
Volume
609
Identifiers
DOI: 10.1016/s0022-328x(00)00385-5
Keywords
  • Electronic Spectroscopy–Photoreactivity
  • Transition Metal Hydrides Carbonyls
  • Quantum Chemistry
  • Wavepacket Dynamics

Abstract

Abstract The photodissociation mechanism of a number of transition metal carbonyl hydrides (HCo(CO) 4, H 2Fe(CO) 4, HM(CO) 3(H-DAB) with M=Mn, Re and H-DAB=1,4-diaza-1,3-butadiene) is followed in a time-dependent approach. The time scale of the primary reactions, the absorption spectra and the branching ratio of the concurrent dissociation pathways are deduced from wave packet propagations performed on two-dimensional ab initio potential energy surfaces connecting the electronic ground and excited states of the irradiated molecule to those of the primary products.

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