A Quantum Monte Carlo Study of the Reactions of CH with Acrolein

Srimanta Pakhira (1, 2) , Benjamin S. Lengeling (3, 1, 2) , Olayinka Olatunji-Ojo (4) , Michel Caffarel (3) , Michael Frenklach (5) , William A. Lester (2, 1)

1 CSD - Chemical Sciences Division [LBNL Berkeley]
2 Kenneth S. Pitzer Center for Theoretical Chemistry
3 GMO - Groupe THEO (LCPQ)
4 Department of Chemistry [Berkeley]
5 Department of Mechanical Engineering [Berkeley]

Domaines: Chimie théorique et/ou physique

Srimanta Pakhira, Benjamin S. Lengeling, Olayinka Olatunji-Ojo, Michel Caffarel, Michael Frenklach, et al.. A Quantum Monte Carlo Study of the Reactions of CH with Acrolein. Journal of Physical Chemistry A, 2015, 119 (18), pp.4214-4223. ⟨10.1021/acs.jpca.5b00919⟩. ⟨hal-01165464⟩