Formation Dynamics and Spectroscopy of Novel Rare-Gas Atom Containing Molecules

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R. Benny Gerber of the University of California, Irvine, is supported by the Theoretical and Computational Chemistry Program to explore the formation mechanism of novel rare gas containing molecules using molecular dynamics simulations, including "surface hopping" between the different potential energy surfaces that may be involved. These rare gas molecules, such as HXeCl and HXeOH, have recently been discovered experimentally, and have stable bonds of typical chemical strength. The simulations will compute the formation yield of these compounds and its dependence on radiation wavelength and temperature, both for the rare gas clusters and for species in matrices. Another objective of the calculations is to predict if new but still unknown rare gas containing compounds can be made by evaporation of rare gas atoms from clusters species. This research will pursue the formation of new argon-containing molecules, and the possibility of preparing neon and helium containing molecules. Finally, simulations will be used to test whether pure crystals of HRgX molecules can be stable. In addition to the dynamics simulations, calculations of the vibrational spectroscopy of the new molecules will be carried out using the Vibrational Self-Consistent Field (VSCF) method, which includes effects of anharmonicities and coupling between modes. The outcomes of this effort are expected to greatly expand knowledge about a new and interesting class of molecules, enable discovery of new species within this family, and encourage studies of analogous compounds for non-rare gas chemically inert molecules. Until recently, it was widely assumed that rare gas atoms (helium, neon, argon, krypton, xenon, and radon) could not form chemical bonds in the electronic ground state of neutral molecules, and chemical compounds containing rare gas atoms have belonged to a limited class. The new family of rare gas molecules that will be explored in this research could ultimately have significant applications in various areas of science, including atmospheric chemistry and materials chemistry.