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This study reveals temperature-dependent kinetics for an astrochemical reaction, challenging constant values in databases. A new double Arrhenius expression accurately models the rate coefficient across a wide temperature range.

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Area of Science:

  • Astrochemistry
  • Chemical Kinetics
  • Computational Chemistry

Background:

  • Astrochemical reactions are crucial for understanding chemical evolution in space.
  • Existing kinetic databases often use simplified temperature-independent rate coefficients.
  • The title astrochemical reaction's kinetics require detailed investigation across relevant temperatures.

Purpose of the Study:

  • To perform a quasiclassical trajectory study of the title astrochemical reaction kinetics.
  • To determine the temperature dependence of the rate coefficient from 5 to 1000 K.
  • To rationalize the temperature dependence of product energy distributions and analyze the impact of initial reactant energy.

Main Methods:

  • Quasiclassical trajectory calculations were performed for the astrochemical reaction.
  • Massive computational resources enabled detailed dynamical investigations.
  • Analysis included state-specific rate coefficients, cross sections, and energy distributions.

Main Results:

  • A clear temperature dependence of the rate coefficient was observed, contrasting with database values.
  • The study rationalized the temperature dependence of translational energy and rovibrational populations of CH and H2 products.
  • A double Arrhenius expression was derived to parameterize the rate coefficient: k(T) = 2.50 × 10^-10 exp(-1.67/T) + 5.98 × 10^-11 exp(-280.5/T).

Conclusions:

  • The derived double Arrhenius expression provides a more accurate alternative to piecewise temperature formulations.
  • Understanding the role of initial rovibrational energy is key to modeling temperature-dependent reaction efficiency.
  • This work improves the accuracy of astrochemical models by providing a temperature-dependent rate for the title reaction.