A Semiempirical Capture Model for Fast Neutral Reactions at Low Temperature

作者:Faure Alexandre*; Vuitton Veronique; Thissen Roland; Wiesenfeld Laurent
来源:Journal of Physical Chemistry A, 2009, 113(49): 13694-13699.
DOI:10.1021/jp905609x

摘要

The description of Titan's chemistry relies strongly on reaction rate data collected at room temperature or above. However, the temperature in the atmosphere of Titan ranges from 70 to 200 K. We describe here a simple theoretical method to extend the available measurements toward those temperatures. It is based on the long-range capture theory combined with room temperature data. First results are presented for 28 neutral reactions involving atomic carbon, CN, CH, and C2H radicals and are compared to low-temperature Cinetique de Reaction en Ecoulement Supersonique Uniforme measurements. A good agreement is observed, to within a factor of 2, for most reactions in the temperature range 13-295 K. Predictions are made for reactions of the CN radical with hydrocarbons and nitriles of particular importance in Titan's atmosphere.