NASA Technical Reports Server (NTRS) : Characterization pdf

NASA Technical Reports Server (NTRS) : Characterization

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The reaction of vinylidene (CH2C) with acetylene may be an initiating reaction in soot formation. We report minimum energy paths and accurate energetics for a pathway leading to vinylacetylene and for a number of isomers Of C4H4. The calculations use complete active space self-consistent field (CASSCF) derivative methods to characterize the stationary points and internally contacted configuration interaction (ICCI) and/or coupled cluster singles and doubles with a perturbational estimate of triple excitations (CCSD(T)) to determine the energetics. We find an entrance channel barrier of about 5 kcal/mol for the addition of vinylidene to acetylene, but no barriers above reactants for the reaction pathway leading to vinylacetylene

• Creator/s: NASA Technical Reports Server (NTRS
• Date: 9/22/1995
• Year: 1995
• Book Topics/Themes: NASA Technical Reports Server (NTRS), VINYLIDENE, ACETYLENE, CHEMICAL REACTIONS, REACTION KINETICS, ENERGY OF FORMATION, SOOT, ISOMERS, CONFIGURATION INTERACTION, SELF CONSISTENT FIELDS, COMPUTATIONAL CHEMISTRY, Walch, Stephen P., Taylor, Peter R

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