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Molecular dynamics study of the reaction C3 + H3+
Authors:G.?Fischer  author-information"  >  author-information__contact u-icon-before"  >  mailto:gerd.fischer@chemie.tu-dresden.de"   title="  gerd.fischer@chemie.tu-dresden.de"   itemprop="  email"   data-track="  click"   data-track-action="  Email author"   data-track-label="  "  >Email author,R.?Barthel,G.?Seifert
Affiliation:(1) Institut für Physikalische Chemie, TU Dresden, 01062 Dresden, Germany
Abstract:Both a quantum molecular dynamic method and high level ab initio calculations (MP2, CCSD(T)) havebeen used to investigate the mechanism of the C3 + H3+ reaction, which is part of the ionchemistry in interstellar clouds. Furthermore statistic initial orientations in collision simulationshave been set up in order to determinate reaction cross-sections and rate coefficients of all occurringreaction channels. Our analysis shows that the revealed mechanism isstrongly determined by dynamic effects.
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