Other
Scientific paper
Sep 2006
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2006aipc..855..315t&link_type=abstract
ASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations. AIP Conference Proceedings, Volume 855, pp. 315-321 (2006
Other
Ab Initio Calculations, Molecular Dynamics And Other Numerical Methods, General Theories And Models Of Atomic And Molecular Collisions And Interactions, Composition And Chemistry, Titan
Scientific paper
Collision reactions between the cyano radical (CN) and unsaturated hydrocarbons (C2H2), which occur in the atmosphere of Saturn's moon Titan, were investigated using ab initio molecular dynamics (AIMD) simulations. The simulation results were categorized into three kinds: nonreactive collision, incorporation, and substitution. Short-time Fourier transform analysis of velocity auto-correlation functions obtained by the AIMD simulations was performed to examine the non-equilibrium condition of the vibrational states. Spectrograms, which correspond to the time evolution of power spectra, clarify the relationship between the three reaction channels and the dynamical changes of the vibrational states.
Nakai Hiromi
Sakura Daisuke
Tamaoki Mari
Yamauchi Yusuke
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