Ab InitioCalculations and High-Resolution Spectroscopy of the Bending Pentad of SiH2D2in the 10–16 μm Region

Accurate ab initio anharmonic force field and heat of formation for silane

“…All relevant data are collected in Of the very recent measurements by Rötger et al [22], all five bands in the Coriolis pentad (ν 3 , ν 4 , ν 5 , ν 7 , and ν 9 ) are in excellent agreement with the present calculation (mean absolute deviation 1.1 cm −1 ).…”

“…[9] The isotopomers of SiH 4 have been the subject of considerable high-resolution experimental work; for instance, we note [10,11] [15,16] for 28 SiHD 3 , and [17,18] for 28 SiD 4 . The molecule is of considerable astrophysical interest, having been detected spectroscopically in the atmospheres of Jupiter and Saturn [19] and in the interstellar gas cloud surrounding the carbon star IRC+10 216 [20] Until most recently, only fairly low-resolution data [21] were available for SiH 2 D 2 ; as the present paper was being prepared for publication, a high-resolution study [22] of the {ν 3 , ν 4 , ν 5 , ν 7 , ν 9 } Coriolis resonance polyad appeared, in which assignments were facilitated by mixed basis set CCSD(T) and MP2 calculations of the quartic force field.…”

The Near Degenerate ν3 and ν6 States of HSiD3 Revealing Δ(k − l) = 0, ±3, and ±6 Interactions

“…0.02 cm Ϫ1 , intracavity laser absorption spectroscopy (12,13)). Finally the perpendicular bending mode 5 has been studied with a resolution of 0.08 cm Ϫ1 (9). Already in the medium-resolution work on 1 (8) and 2 1 (10) perturbations were noticed.…”

“…Focusing on silane derivatives (M ϭ Si) the fundamentals 1 -6 and the first overtone of the SiH stretching vibration of H 3 SiD have been studied in the past with high resolution (4). To our knowledge only one highresolution study of H 2 SiD 2 dealing with the bending pentad has been reported (5).…”

“…126, 159 -170 (1987)) requires 45 adjustable parameters and fits the data with J Ն 22 only poorly while, with an alternative model employing 44 free parameters, all data up to JЈ ϭ 30 were fitted with ϭ 1.72 ϫ 10 Ϫ4 cm Ϫ1 . A positive sign of the Coriolis intensity perturbation was found, and the transition moment ratio was determined, ͉M 6 :M 3 ͉ ϭ 0.70 (5).…”