Jump to main content
Jump to site search

Issue 12, 2002
Previous Article Next Article

Trajectory surface hopping study of the C + CH reaction

Author affiliations

Abstract

The influence of electronically nonadiabatic transitions in the C(3Pg) + CH(X 2Π) → C2(X 1Σ+g, a 3Πu) + H(2Sg) reaction is investigated by using Tully's fewest-switches version of the trajectory surface hopping method. A diabatic model of the first two 2A′ potential energy surfaces coupled by a conical intersection is used. The diatomic CH has the internal state (ν = 0, j = 0) and batches of 20 000 trajectories are computed for four collision energies, E = 0.1, 0.3, 0.5 and 0.7 eV. We find that the reaction dynamics does not exhibit a statistical character, despite the existence of deep wells along the reaction path. Only the distribution of scattering angle shows a good agreement between trajectories and phase space theory results. A strong excess of vibrational energy is disposed on both electronic products C2(X 1Σ+g) and C2(a 3Πu), correlated with a lack of recoil energy. With all trajectories starting on a single potential surface, we obtain an electronic branching ratio X : a close to 2 : 3, only slightly dependent on the collision energy.

Back to tab navigation

Article information


Submitted
31 Aug 2001
Accepted
21 Feb 2002
First published
09 May 2002

Phys. Chem. Chem. Phys., 2002,4, 2560-2567
Article type
Paper

Trajectory surface hopping study of the C + CH reaction

Ph. Halvick, M. Boggio-Pasqua, L. Bonnet, A. I. Voronin and J.-C. Rayez, Phys. Chem. Chem. Phys., 2002, 4, 2560
DOI: 10.1039/B106963B

Social activity

Search articles by author

Spotlight

Advertisements