Photodissociation dynamics of organometallic compounds: Study of the dihydride complex H2Fe(CO)4
- Laboratoire de Chimie Quantique UPR139 du CNRS Universite Louis Pasteur, Institut Le Bel 4, rue Blaise Pascal, 67000 Strasbourg (France)
The photodissociation of the dihydride complex H2Fe(CO)4 has been investigated by a theoretical approach, involving time-dependent wave packet propagations on potential energy surfaces (PES) obtained from CASSCF-MRCI calculations. A two dimensions simulation is proposed, allowing the study of two concurrents processes, namely photoinduced elimination of molecular hydrogen vs loss of a carbonyl ligand. Three singlet excited states {sup 1}bA1(x{sup 2}-y{sup 2}{yields}{sigma}g*), {sup 1}aB2(x{sup 2}-y{sup 2}{yields}{sigma}u*), {sup 1}aB1(yz{yields}{sigma}g*) has been identified in the range of energy corresponding to the experimental absorption spectrum. Wave packets propagations performed separately on the three PES describe the elementary processes contributing to the photochemical behavior of the molecule. The absorption spectrum reflecting these different processes, has been calculated, using the time dependent formalism.
- OSTI ID:
- 21163655
- Journal Information:
- AIP Conference Proceedings, Vol. 364, Issue 1; Conference: 54. international meeting of physical chemistry: Fast elementary processes in chemical and biological systems, Villeneuve d'Ascq (France), 26 Jun - 1 Jul 1995; Other Information: DOI: 10.1063/1.50180; (c) 1996 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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