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Explicitly correlated treatment of H(2)NSi and H(2)SiN radicals: Electronic structure calculations and rovibrational spectra

Abstract : Various ab initio methods are used to compute the six dimensional potential energy surfaces (6D-PESs) of the ground states of the H(2)NSi and H(2)SiN radicals. They include standard coupled cluster (RCCSD(T)) techniques and the newly developed explicitly correlated RCCSD(T)-F12 methods. For H(2)NSi, the explicitly correlated techniques are viewed to provide data as accurate as the standard coupled cluster techniques, whereas small differences are noticed for H(2)SiN. These PESs are found to be very flat along the out-of-plane and some in-plane bending coordinates. Then, the analytic representations of these PESs are used to solve the nuclear motions by standard perturbation theory and variational calculations. For both isomers, a set of accurate spectroscopic parameters and the vibrational spectrum up to 4000 cm(-1) are predicted. In particular, the analysis of our results shows the occurrence of anharmonic resonances for H(2)SiN even at low energies. (C) 2011 American Institute of Physics. [doi:10.1063/1.3624563]
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Submitted on : Tuesday, May 1, 2012 - 3:46:05 PM
Last modification on : Sunday, November 8, 2020 - 6:36:03 PM

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D. Lauvergnat, M. L. Senent, L. Jutier, M. Hochlaf. Explicitly correlated treatment of H(2)NSi and H(2)SiN radicals: Electronic structure calculations and rovibrational spectra. Journal of Chemical Physics, American Institute of Physics, 2011, 135 (7), ⟨10.1063/1.3624563⟩. ⟨hal-00692878⟩

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