| Autor: |
Konings, Maarten, González-Lezana, Tomás, Camps, Simen, Loreau, Jérôme |
| Zdroj: |
Physical Chemistry Chemical Physics (PCCP); 9/14/2024, Vol. 26 Issue 34, p22463-22471, 9p |
| Abstrakt: |
In this work we present new state-to-state integral scattering cross sections and initial-state selected rate coefficients for the 36Ar (¹ S) + H2 + (X² ∑g +,v = 0,j) reactive system for collision energies up to 0.1 eV (with respect to the 36Ar (¹ S) + H2 + (X² ∑g +,v = 0,j = 0) channel). To the best of our knowledge, these cross sections are the first fully state resolved ones that were obtained by performing time-independent quantum mechanical and quantum statistical calculations. For this purpose a new full-dimensional ground state ² A′ adiabatic electronic potential energy surface was calculated at the MRCI+Q/aug-ccpVQZ level of theory, which was fitted by means of machine learning methods. We find that a statistical quantum method and a statistical adiabatic channel model reproduce quantum mechanical initial-state selected cross sections fairly well, thus suggesting that complex-forming mechanisms seem to be playing an important role in the reaction dynamics of the reaction that was studied. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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