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Classical and quant...
Classical and quantum dynamics of the O+CN reaction
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- Abrahamsson, Erik, 1974 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry,University of Gothenburg
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- Andersson, Stefan, 1973 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry,University of Gothenburg
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- Nyman, Gunnar, 1957 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry,University of Gothenburg
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- Markovic, Nikola, 1961 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- Elsevier BV, 2006
- 2006
- English.
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In: Chemical Physics. - : Elsevier BV. - 0301-0104. ; 324:2-3, s. 507-514
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- 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
- quasiclassical
Publication and Content Type
- ref (subject category)
- art (subject category)
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