US-France Cooperative Research: Electronic Spectroscopy and Photochemistry of Transition Metal Complexes Studied via Coupled-Cluster Calculations and Wavepacket Propagation

University Of Florida, Gainesville FL

Investigators

Abstract

0340787 Bartlett In this three-year U.S.-France cooperative research project, photodissociation dynamics of a series of small transition metal carbonyls and transition metal-carbene ions observed in femtosecond laser experiments will be investigated using quantum chemical calculations supplemented by wave packet dynamics. The main objective is to analyze the mechanism underlying concurrent fragmentation schemes observed in transition metal molecules. This project involves U.S. researchers led by Rodney Bartlett at the University of Florida and French researchers led by Chantal Daniel and Alain Strich at the Institut Louis Pasteur in Strasbourg, France and takes advantage of their combined expertise and complementary theoretical methods. The Strasbourg group will apply to spectroscopy and photoreactivity of transition metal complexes highly correlated variational/perturbational methods and wave packet propagations. The University of Florida will implement coupled cluster methods applied to spectroscopy and molecular properties of small molecules. Most recently this group has applied their methods to subunits in extended organic systems. The investigators will solve fundamental questions concerning the differentiation between chemically active electronic states that lead to selective bond breaking and the determination of time scales and branching ratios of concurrent fragmentation processes. The international effort will advance our understanding of photochemistry of transition metal compounds. This work is relevant for physical, inorganic and organometallic chemistry and catalysis. In addition, U.S. graduate students in chemistry will benefit from training with an excellent international team in chemistry research at the frontier. The project is jointly supported by the National Science Foundation (NSF) and the Centre National de la Recherche Scientifique (CNRS). NSF will provide support for visits by the U.S. investigators and graduate students to France. The CNRS provides similar funding for visits to the United States by the French team.