Molecular dynamics study of the reaction C3 + H3+
Institut für Physikalische Chemie, TU Dresden, 01062 Dresden, Germany
Corresponding author: a email@example.com
Revised: 28 April 2005
Published online: 12 July 2005
Both a quantum molecular dynamic method and high level ab initio calculations (MP2, CCSD(T)) have been used to investigate the mechanism of the C3 + H3+ reaction, which is part of the ion chemistry in interstellar clouds. Furthermore statistic initial orientations in collision simulations have been set up in order to determinate reaction cross-sections and rate coefficients of all occurring reaction channels. Our analysis shows that the revealed mechanism is strongly determined by dynamic effects.
PACS: 31.15.Qg – Molecular dynamics and other numerical methods / 36.40.Jn – Reactivity of clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005