Classical and quantum dynamics of the O+CN reaction
Artikel i vetenskaplig tidskrift, 2006
Electronic structure (CASPT2) calculations have been performed for the (2)Pi and (4)Sigma(-) states of the NCO system. To create the potential energy surfaces, the generalized discrete variable representation (GDVR) method has been used. Wave packet calculations have been performed for the collinear O + CN reaction on both surfaces. These are the first reported quantum dynamics calculations on this reaction. State-to-state reaction probabilities are presented. On the (2)Pi surface, which has an almost 6 eV deep well, we obtain structure in the reaction probabilities at low kinetic energies but at higher energies they are smooth. The (4)Sigma(-) surface is highly exoergic and vibrationally non-adiabatic dynamics is observed. The (4)Sigma(-) surface has an early barrier and as a result we find that translational energy more efficiently promotes the reaction than vibrational energy does. The wave packet results are compared with QCT results. Generally the agreement is good as would be expected but some notable differences are found, particularly for reaction out of the vibrational ground state. (c) 2005 Elsevier B.V. All rights reserved.
quasiclassical
MOLECULES
NCO
SCATTERING
reactive scattering
WAVE-PACKET
classical dynamics
trajectory
NCO
O plus CN
quantum dynamics
wavepacket
DENSE INTERSTELLAR CLOUDS
DEFINED VIBRATIONAL-STATES
COMPLEX
C+NO
interpolated potential
energy surface
Författare
Erik Abrahamsson
Göteborgs universitet
Stefan Andersson
Göteborgs universitet
Gunnar Nyman
Göteborgs universitet
Nikola Markovic
Chalmers, Kemi- och bioteknik, Fysikalisk kemi
Chemical Physics
0301-0104 (ISSN)
Vol. 324 2-3 507-514Ämneskategorier
Fysikalisk kemi
DOI
10.1016/j.chemphys.2005.11.012