We performed a full coordinated run of the Grid-Empowered Molecular Simulator (GEMS) to the end of performing a dynamics investigation of the C (3P0) + CH+(X1σ+) →C2+(X4σg-) + H (2S1/2) reaction of astrochemistry relevance. The GEMS workflow allowed us to manage in a unified fashion the high-level ab initio calculation of the electronic structure of C2H+on an optimal space-reduced bond-order grid, the fitting of an accurate potential energy surface, the integration of quasiclassical dynamics equations for evaluating fully thermal and state-specific rate coefficients as well as more detailed dynamical properties by performing a massively distributed computational campaign of trajectory calculations. In this way we were able to check the validity of the formulation of the rate coefficient of the title reaction in popular astrochemistry databases, the dynamical nature of the temperature dependence of the rate coefficients, and the microscopic foundations of the branching mechanism of the reaction. Moreover, we checked the accuracy of our quasiclassical results against quantum calculations.

A Dynamics Investigation of the C + CH+ → C2++ H Reaction on an ab Initio Bond-Order-Like Potential

Rampino, Sergio
2016

Abstract

We performed a full coordinated run of the Grid-Empowered Molecular Simulator (GEMS) to the end of performing a dynamics investigation of the C (3P0) + CH+(X1σ+) →C2+(X4σg-) + H (2S1/2) reaction of astrochemistry relevance. The GEMS workflow allowed us to manage in a unified fashion the high-level ab initio calculation of the electronic structure of C2H+on an optimal space-reduced bond-order grid, the fitting of an accurate potential energy surface, the integration of quasiclassical dynamics equations for evaluating fully thermal and state-specific rate coefficients as well as more detailed dynamical properties by performing a massively distributed computational campaign of trajectory calculations. In this way we were able to check the validity of the formulation of the rate coefficient of the title reaction in popular astrochemistry databases, the dynamical nature of the temperature dependence of the rate coefficients, and the microscopic foundations of the branching mechanism of the reaction. Moreover, we checked the accuracy of our quasiclassical results against quantum calculations.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/69437
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