High-Resolution Infrared Spectrum of D3Si79Br in the ν1/ν4Region: The Structure of Silyl Bromide

Analysis of the Rotational Spectra of SiH3CN and Its Isotopomers: Experimental andAb InitioDeterminations of the Dipole Moment and the Structure

“…The r(SiH) bond length and the Є(HSiH) bond angle have almost the same values as in the other silyl halides (4). The CN bond is rather long and |eQq( 14 N)| is rather large.…”

“…However, the correlation between isolated SiH stretching frequency and SiH bond length (2) indicates that the experimental r z (SiH) value is likely to be too large by about 0.015 Å, even taking into account the reassignment of the stretching frequency (3). The inaccuracy of the SiH bond length has been recently confirmed by an ab initio study of silyl halides (4). In fact, a careful inspection of the data used by Blair et al (1) leads to the conclusion that the problem probably originates in inaccurate rotational constants.…”

“…The best results were obtained with the B3LYP/cc-pVQZ at the experimental equilibrium geometry (in MHz): zz ϭ 0.0903, xx ϭ Ϫ0.0444, and yy ϭ Ϫ0.0459. To check the validity of the method, we have also calculated the quadrupole coupling constant in SiD 4 . The result is 0.0910 MHz, to be compared with the prediction of Gerber and Huber (21): 0.0929 MHz.…”

“…The ab initio Si™H bond length in silyl halides has been previously analyzed using the MP2/6-311G(2df, 2p) method (4). It has been shown that r[MP2/6-311G(2df, 2p)] Ϫ r[exp.]…”

Fourier Transform Spectroscopy of the ν3and ν6Bands of D3Si35Cl: Rovibrational Constants of thev= 0,v3= 1, andv6= 1 States

“…Such a study merging experimental and theoretical data on H 3 SiBr has recently been completed, see (3) and references cited therein.…”