Interstellar silicon–nitrogen chemistry. III. The spectral signatures of the H2SiN+ molecular ion

Content Provider	Semantic Scholar
Author	Parisel, Olivier Hanus, Marc Ellinger, Yves
Copyright Year	1996
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+2. On many points, the differences relative to the SiNH+2 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+2. The radio, infrared and electronic signatures have been evaluated at a quantitative level. The rotational constants and vibrational frequencies have been determined using Moller–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+2 species in order to provide quantitative results. The failu...
Starting Page	1979
Ending Page	1988
Page Count	10
File Format	PDF HTM / HTML
DOI	10.1063/1.470953
Volume Number	104
Alternate Webpage(s)	http://www.unige.ch/sciences/chifi/publis/refs_pdf/ref00382.pdf
Alternate Webpage(s)	https://doi.org/10.1063/1.470953
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article