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- Title
Molecular dynamics study of the reaction C<sub>3</sub> + H <sub>3</sub><sup>+</sup>.
- Authors
Fischer, G.; Barthel, R.; Seifert, G.
- Abstract
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.
- Subjects
QUANTUM theory; HYDROCARBONS; INTERSTELLAR medium; ASTROPHYSICS; ADIABATIC invariants; MATHEMATICAL physics; MOLECULAR dynamics
- Publication
European Physical Journal D (EPJ D), 2005, Vol 35, Issue 3, p479
- ISSN
1434-6060
- Publication type
Article
- DOI
10.1140/epjd/e2005-00180-y