TITLE

# A global ab initio potential energy surface for the X 2Aâ€² ground state of the Si + OH â†’ SiO + H reaction

AUTHOR(S)
Dayou, Fabrice; Duflot, Denis; Rivero-Santamaría, Alejandro; Monnerville, Maurice
PUB. DATE
November 2013
SOURCE
Journal of Chemical Physics;Nov2013, Vol. 139 Issue 20, p204305
SOURCE TYPE
DOC. TYPE
Article
ABSTRACT
We report the first global potential energy surface (PES) for the X 2Aâ€² ground electronic state of the Si(3P) + OH(X2Î ) â†’ SiO(X1Î£g+) + H(2S) 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(3P) and OH(X2Î ). 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.
ACCESSION #
92659674

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