Gas-Phase Molecular Dynamics

The Gas-Phase Molecular Dynamics Program explores the energetics, dynamics and kinetics of chemical reactions resulting from molecular collisions in the gas phase. The goal of this work is a fundamental understanding of chemical processes related to combustion. We are interested in the microscopic factors affecting the structure, dynamics and reactivity of short-lived intermediates such as free radicals in gas-phase reactions. Molecular species are studied using both experimental and theoretical tools including high-resolution spectroscopic probes, velocity map imaging, time-of-flight mass spectrometry, ab initio electronic structure calculations and both time-dependent and time-independent quantum calculations of nuclear motion. The focus of the program has recently been broadened to include aspects of the chemical physics of catalysis, specifically chemical dynamics and kinetics at surfaces and on metal and metal-containing clusters, and the spectroscopy of metal-containing clusters. The synergy between the experimental and theoretical parts of the program cannot be overemphasized.

Two coupled large-amplitude vibrational coordinates for [HO-H-OH]-, representing H transfer in a double well, with the barrier strongly dependent on the O-O distance. See H.-G. Yu, "A rigorous full-dimensional quantum dynamics calculation of the vibrational energies of H3O2-" J. Chem. Phys. 125, 204306 (2006).		Two dimensional detuning pattern for FM AC Stark-detected double resonance spectroscopy. Transient change in FM absorption spectrum of probe transition under the influence of a coupling field near resonant from the upper probe level to a higher state. Vertical black line indicates pump detuning for probe scan shown at right; horizontal black line indicates probe detuning for pump scan shown at top. See "AC Stark detection of optical-optical double resonance in CH2" Y. Kim, G. E. Hall and T. J. Sears, Phys. Chem. Chem. Phys, 8, 2823 (2006).

The Gas-Phase Molecular Dynamics Program, is supported by the Chemical Physics Research Program of the Division of Chemical Sciences, Biosciences, and Geosciences of the Office of Basic Energy Sciences of the Office of Science under contract No. DE-AC02-98CH10886 with the U.S. Department of Energy.

Learn more about the Gas-Phase Molecular Dynamics Group

Last Modified: January 31, 2008

One of ten national laboratories overseen and primarily funded by the Office of Science of the U.S. Department of Energy (DOE), Brookhaven National Laboratory conducts research in the physical, biomedical, and environmental sciences, as well as in energy technologies and national security. Brookhaven Lab also builds and operates major scientific facilities available to university, industry and government researchers. Brookhaven is operated and managed for DOE’s Office of Science by Brookhaven Science Associates, a limited-liability company founded by Stony Brook University, the largest academic user of Laboratory facilities, and Battelle, a nonprofit, applied science and technology organization.

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