Interstellar silicon-nitrogen chemistry. III. The spectral signatures of the H2SiN+ molecular ion
|Published in||Journal of Chemical Physics. 1996, vol. 104, no. 5, p. 1979-1988|
|Abstract||The recent detection of SiN in the outer envelope of the IRC+10216 carbon star has renewed the interest for the gas phase interstellar silicon chemistry. In this contribution, we present a theoretical study of the H2SiN+ molecular ion, the silicon hydrogenated counterpart of the previously studied SiNH<sup> + </sup><sub>2</sub>. On many points, the differences relative to the SiNH<sup> + </sup><sub>2</sub> isomer have been found to be dramatic. As an example, the dipole moment is computed to be 3.8 D while being only 0.5 D in SiNH<sup> + </sup><sub>2</sub>. The radio, infrared and electronic signatures have been evaluated at a quantitative level. The rotational constants and vibrational frequencies have been determined using Möller–Plesset MPn (n=2,3,4), coupled cluster (CCSDT) and complete active space self-consistent field (CASSCF) methods for H2SiN+ and some of its isotopomers. These quantities have been corrected using a scaling procedure derived from previous studies on the HNSi, HSiN, HSiNH2, H2SiNH, and SiNH<sup> + </sup><sub>2</sub> species in order to provide quantitative results. The failure of single-reference perturbation theories to predict a relevant infrared spectrum is discussed. Intense bands around 550, 950, and 2300 cm–1 are predicted. The electronic spectrum has been obtained using a coupled multiconfiguration SCF–perturbation treatment (MC/P): It is characterized by a large number of excited states, none of them having a strong transition moment. The lowest excited state is predicted to lie 0.54 eV above the ground state, but the first allowed transition having a nonnegligible oscillator strength has to be searched at 6.44 eV|
|Keywords||Molecular ions — Dipole moments — Vibrational states — Self- — Consistent field — Electronic structure — Interstellar molecules — Silicon nitrides — Envelopes — Potential energy surfaces|
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|Research group||Groupe Weber|
|PARISEL, Olivier, HANUS, Marc, ELLINGER, Yves. Interstellar silicon-nitrogen chemistry. III. The spectral signatures of the H2SiN+ molecular ion. In: Journal of Chemical Physics, 1996, vol. 104, n° 5, p. 1979-1988. https://archive-ouverte.unige.ch/unige:2968|