An ab initio spin-orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions
Identifieur interne : 006D48 ( Main/Curation ); précédent : 006D47; suivant : 006D49An ab initio spin-orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions
Auteurs : Gabor Czako [États-Unis] ; Joel M. Bowman [États-Unis]Source :
- PCCP. Physical chemistry chemical physics : (Print) [ 1463-9076 ] ; 2011.
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- Pascal (Inist)
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Abstract
We report an analytical ab initio three degrees of freedom (3D) spin-orbit-correction surface for the entrance channel of the F + methane reaction obtained by fitting the differences between the spin-orbit (SO) and non-relativistic electronic ground state energies computed at the MRCI + Q/aug-cc-pVTZ level of theory. The 3D model surface is given in terms of the distance, R(C-F), and relative orientation, Euler angles φ and θ, of the reactants treating CH4 as a rigid rotor. The full-dimensional (12D) "hybrid" SO-corrected potential energy surface (PES) is obtained from the 3D SO-correction surface and a 12D non-SO PES. The SO interaction has a significant effect in the entrance-channel van der Waals region, whereas the effect on the energy at the early saddle point is only ∼5% of that at the reactant asymptote; thus, the SO correction increases the barrier height by ∼ 122 cm-1. The 12D quasiclassical trajectory calculations for the F + CH4 and F + CHD3 reactions show that the SO effects decrease the cross sections by a factor of 2-4 at low collision energies and the effects are less significant as the collision energy increases. The inclusion of the SO correction in the PES does not change the product state distributions.
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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Ab initio calculations</term>
<term>Collision energy</term>
<term>Cross section (collision)</term>
<term>Distribution</term>
<term>Dynamics</term>
<term>Ground state</term>
<term>Inclusion</term>
<term>Methane</term>
<term>Models</term>
<term>Orientation</term>
<term>Potential energy surfaces</term>
<term>Spin</term>
<term>Theoretical study</term>
<term>Theory</term>
<term>Trajectory</term>
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<keywords scheme="Pascal" xml:lang="fr"><term>Calcul ab initio</term>
<term>Spin</term>
<term>Surface énergie potentielle</term>
<term>Dynamique</term>
<term>Méthane</term>
<term>Etude théorique</term>
<term>Etat fondamental</term>
<term>Energie collision</term>
<term>Théorie</term>
<term>Modèle</term>
<term>Orientation</term>
<term>Trajectoire</term>
<term>Section efficace</term>
<term>Inclusion</term>
<term>Distribution</term>
<term>3115A</term>
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<front><div type="abstract" xml:lang="en">We report an analytical ab initio three degrees of freedom (3D) spin-orbit-correction surface for the entrance channel of the F + methane reaction obtained by fitting the differences between the spin-orbit (SO) and non-relativistic electronic ground state energies computed at the MRCI + Q/aug-cc-pVTZ level of theory. The 3D model surface is given in terms of the distance, R(C-F), and relative orientation, Euler angles φ and θ, of the reactants treating CH<sub>4</sub>
as a rigid rotor. The full-dimensional (12D) "hybrid" SO-corrected potential energy surface (PES) is obtained from the 3D SO-correction surface and a 12D non-SO PES. The SO interaction has a significant effect in the entrance-channel van der Waals region, whereas the effect on the energy at the early saddle point is only ∼5% of that at the reactant asymptote; thus, the SO correction increases the barrier height by ∼ 122 cm<sup>-1</sup>
. The 12D quasiclassical trajectory calculations for the F + CH<sub>4</sub>
and F + CHD<sub>3</sub>
reactions show that the SO effects decrease the cross sections by a factor of 2-4 at low collision energies and the effects are less significant as the collision energy increases. The inclusion of the SO correction in the PES does not change the product state distributions.</div>
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