GOALI: Modeling of Kinetics of Unimolecular Reactions

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Abstract - Knyazev This award is made under the "Faculty in Industry" activity of the GOALI initiative as described in NSF 97-116. Dr. Knyazev will spend 4 months at NIST funded by NSF, extendable to 13 months using NIST funds. In the NSF-funded work, kinetic modeling done at Catholic University will be extended and incorporated into the major modeling effort underway at NIST. Specific elements to be covered include treatment of hindered internal rotors, including density-of-states and sum-of-states functions and corrections for quantum effects, treatment of tunneling in falloff calculations, and the dependence of collisional energy-transfer parameters on overall vibrational energy of a molecule. The NIST-funded extension, if done, will involve experimental confirmation of the models.