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A global ab initio potential energy surface for the X 2Aʹ ground state of the Si + OH → SiO + H reaction
- Source :
- Journal of Chemical Physics, Journal of Chemical Physics, American Institute of Physics, 2013, 139 (20), pp.204305. ⟨10.1063/1.4832324⟩, Journal of Chemical Physics, 2013, 139 (20), pp.204305. ⟨10.1063/1.4832324⟩
- Publication Year :
- 2013
- Publisher :
- HAL CCSD, 2013.
-
Abstract
- We report the first global potential energy surface (PES) for the X(2)A' ground electronic state of the Si((3)P) + OH(X(2)Π) → SiO(X(1)Σg(+)) + H((2)S) reaction. The PES is based on a large number of ab initio energies obtained from multireference configuration interaction calculations plus Davidson correction (MRCI+Q) using basis sets of quadruple zeta quality. Corrections were applied to the ab initio energies in the reactant channel allowing a proper description of long-range interactions between Si((3)P) and OH(X(2)Π). An analytical representation of the global PES has been developed by means of the reproducing kernel Hilbert space method. The reaction is found barrierless. Two minima, corresponding to the SiOH and HSiO isomers, and six saddle points, among which the isomerization transition state, have been characterized on the PES. The vibrational spectra of the SiOH/HSiO radicals have been computed from second-order perturbation theory and quantum dynamics methods. The structural, energetic, and spectroscopic properties of the two isomers are in good agreement with experimental data and previous high quality calculations.
- Subjects :
- Davidson correction
010304 chemical physics
Chemistry
Ab initio
General Physics and Astronomy
Multireference configuration interaction
Configuration interaction
010402 general chemistry
01 natural sciences
7. Clean energy
0104 chemical sciences
Ab initio quantum chemistry methods
0103 physical sciences
Potential energy surface
Physics::Atomic and Molecular Clusters
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Physics::Chemical Physics
Physical and Theoretical Chemistry
Atomic physics
Perturbation theory
Ground state
[PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph]
ComputingMilieux_MISCELLANEOUS
Subjects
Details
- Language :
- English
- ISSN :
- 00219606 and 10897690
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Physics, Journal of Chemical Physics, American Institute of Physics, 2013, 139 (20), pp.204305. ⟨10.1063/1.4832324⟩, Journal of Chemical Physics, 2013, 139 (20), pp.204305. ⟨10.1063/1.4832324⟩
- Accession number :
- edsair.doi.dedup.....993b83da63dabb1e9310ca01df16ac7d