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. 324 507-514

Ämneskategorier

Fysikalisk kemi

DOI

10.1016/j.chemphys.2005.11.012