Electronic Structure and Excited States of the Collision Reaction O(3P) + C2H4 : A multiconfigurational Perspective

Francesco Talotta (1) , Sabine Morisset (2) , Nathalie Rougeau (2) , David Lauvergnat (1) , Federica Agostini (1)

1 ICP - Institut de Chimie Physique
2 ISMO - Institut des Sciences Moléculaires d'Orsay

We present a study of the O(3P) + C2H4 scattering reaction, a process that takes place in the interstellar medium and is of relevance in atmospheric chemistry as well. A comprehensive investigation of the electronic properties of the system has been carried out based on multiconfigurational ab initio CASSCF/CASPT2 calculations, using a robust and consistent active space that can deliver accurate potential energy surfaces in the key regions visited by the system. The paper discloses detailed description of the primary reaction pathways and the relevant singlet and triplet excited states at the CASSCF and CASPT2 level, including an accurate description of the critical configurations, such as minima and transition states. The chosen active space and the CASSCF/CASPT2 computational protocol are assessed against coupled-cluster calculations to further check the stability and reliability of the entire multiconfigurational procedure.

Domaines: Chimie théorique et/ou physique

Francesco Talotta, Sabine Morisset, Nathalie Rougeau, David Lauvergnat, Federica Agostini. Electronic Structure and Excited States of the Collision Reaction O(3P) + C2H4 : A multiconfigurational Perspective. Journal of Physical Chemistry A, 2021, 125 (28), pp.6075-6088. ⟨10.1021/acs.jpca.1c02923⟩. ⟨hal-03365881⟩