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Classical and quantum dynamics of the O+CN reaction

Erik Abrahamsson ; Stefan Andersson ; Gunnar Nyman ; Nikola Markovic (Institutionen för kemi- och bioteknik, Fysikalisk kemi)
Chemical Physics (0301-0104). Vol. 324 (2006), 2-3, p. 507-514.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: quantum dynamics, classical dynamics, wavepacket, quasiclassical, trajectory, reactive scattering, NCO, O plus CN, interpolated potential, energy surface, DEFINED VIBRATIONAL-STATES, DENSE INTERSTELLAR CLOUDS, WAVE-PACKET, MOLECULES, C+NO, SCATTERING, COMPLEX, NCO

Denna post skapades 2007-10-26. Senast ändrad 2010-01-26.
CPL Pubid: 58085


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Institutioner (Chalmers)

Institutionen för kemi (2001-2011)
Institutionen för kemi- och bioteknik, Fysikalisk kemi (2005-2014)


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