COMPUTATIONAL CHEMISTRY AT NASA AMES RESEARCH CENTER: AN ACTIVITY INITIATED WITH HELP AND INSPIRATION FROM A.C. WAHL
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Date
1984
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Ohio State University
Abstract
Computational Chemistry began at NASA Ames Research Center in 1971 with the help of Dr. A.C. Wahl and several other emminent quantum chemists. This effort has flourished for more than a decade because of our ability to predict observable physical properties of molecules from first principles. This heritage is briefly recounted and a summary of the group's recent activities is presented.
Description
Topics in the summary include: 1. Results of ab initio calculations and properties derived from them for several diatomics important in entry physics studies for a new class of NASA's space vehicles (to fly in the 1988 to 2000 time frame) and for photodiagnostics of gases in cold aerodynamic flows and combustion environments. 2. Recent results on hydrocarbon species of interest for studies of combustion. 3. Ab initio studies of large clusters of transition metal atoms in the presence of H, O and CO relating to the nature of chemisorption and understanding mechanisms involved in catalysis and hydrogen embrittlement.
Author Institution: Chief, Computational Chemistry, Aerothermodynamics Branch NASA Ames Research Center; Univeristy of Notre Dame, IN 46556, Aerothermodynamics Branch NASA Ames Research Center
Author Institution: Chief, Computational Chemistry, Aerothermodynamics Branch NASA Ames Research Center; Univeristy of Notre Dame, IN 46556, Aerothermodynamics Branch NASA Ames Research Center