Modeling the growth processes by which small hydrocarbons gradually evolve towards larger complexes and ultimately small grains is a grand challenge for astrochemistry that electronic structure calculations can contribute directly to.The first part of this talk will describe recent advances in the state of the art for performing electronic structure calculations on molecular complexes. There have been exciting recent advances which permit far greater accuracy to be obtained for intermolecular interactions at a given computational cost. These advances blur the traditional line between density functional methods and traditional wave function methods.The second part of the talk will contain results from our recent efforts to examine a range of novel encounter complexes and the intermolecular interactions that make them stable via electronic structure theory. We hope to report results on novel structures containing between 4 to 8 carbon atoms that can form from the interaction of acetylene with ionized and dehydrogenated radicals resulting from plasma formation.

Recent advances in electronic structure methods with applications to hydrocarbon association and growth mechanisms

247th National Meeting (2014)

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