The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.

This research is carried out as part of the Gas-Phase Molecular Dynamics program in the Chemistry Department at Brookhaven National Laboratory. Chemical intermediates in the elementary gas-phase reactions involved in combustion chemistry are investigated by high resolution spectroscopic tools. Production, reaction, and energy transfer processes are investigated by transient, double resonance, polarization and saturation spectroscopies, with an emphasis on technique development and connection with theory, as well as specific molecular properties.

We describe a method for simultaneously determining the {alpha}-ratio and k{sub eff} for fissile materials using fast neutrons. Our method is a generalization of the Hage-Cifarrelli method for determining k{sub eff} for fissile assemblies which utilizes the shape of the fast neutron spectrum. In this talk we illustrate the method using Monte Carlo simulations of the fast neutrons generated in PuO{sub 2} to calculate the fast neutron spectrum and Feynman correlations.

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