|Title||Collision dynamics of polyatomic molecules containing carbon rings at low temperatures|
|Publication Type||Journal Article|
|Year of Publication||2014|
|Authors||Li, Z, Krems, RV, Heller, EJ|
|Journal||JOURNAL OF CHEMICAL PHYSICS|
|Date Published||SEP 14|
We explore the collision dynamics of complex hydrocarbon molecules (benzene, coronene, adamantane, and anthracene) containing carbon rings in a cold buffer gas of He-3. For benzene, we present a comparative analysis of the fully classical and fully quantum calculations of elastic and inelastic scattering cross sections at collision energies between 1 and 10 cm(-1). The quantum calculations are performed using the time-independent coupled channel approach and the coupled-states approximation. We show that the coupled-states approximation is accurate at collision energies between 1 and 20 cm(-1). For the classical dynamics calculations, we develop an approach exploiting the rigidity of the carbon rings and including low-energy vibrational modes without holonomic constraints. Our results illustrate the effect of the molecular shape and the vibrational degrees of freedom on the formation of long-lived resonance states that lead to low-temperature clustering. (c) 2014 AIP Publishing LLC.