Long-Range Interaction Potential of Open Shell Atoms with Neutral Molecules : Application to the Calculation of the Rate Constant for the C2H(2Σ+)+O(3P) Reaction

Details Long-Range Interaction Potential of Open Shell Atoms with Neutral Molecules : Application to the Calculation of the Rate Constant for the C2H(2Σ+)+O(3P) Reaction Long-Range Interaction Potential of Open Shell Atoms with Neutral Molecules : Application to the Calculation of the Rate Constant for the C2H(2Σ+)+O(3P) Reaction

Dec 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011iaus..280..372g&link_type=abstract

The Molecular Universe, Proceedings of the International Astronomical Union, IAU Symposium, Volume 280, p. 372-382

Astronomy and Astrophysics

Astronomy

Scientific paper

An accurate knowledge of the long-range interaction potential for the ground and first few excited electronic states is needed for quantitative prediction of the rate coefficients for astrochemical reactions at low temperatures. Some reactions important for astrochemical modeling include an open-shell atom as one of the fragments. Due to the interplay between the spin-orbit and quadrupole interactions such reactions require a special treatment. In this paper we derive the general expressions for the energy levels for such systems, apply them to the C2H(2Σ+)+O(3P) reaction, and compare the results with ab initio calculations.

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