Pure rotational spectrum, ab initio anharmonic force field, and equilibrium structure of silyl chloride

The ν1 and ν4 fundamental bands of H3Si37Cl investigated with high resolution

“…The present work on H 3 Si 37 Cl allowed us to determine experimental equilibrium rotational constants, which were compared with the corresponding ab initio values found in the literature. The present results, combined with those obtained for the D 3 Si 35 Cl variety, constitute a firm basis for deriving the experimental equilibrium structure of silyl chloride [6]. …”

“…The other vibrational fundamentals have been studied formerly (m 3 and m 6 , [4]; m 1 and m 4 , [5]). With all these accurate data presently available, an experimental equilibrium structure of silyl chloride can now be approached [6].…”

Rotational spectrum of silyl chloride: hyperfine structure and equilibrium geometry

“…In the subsequent decades, the rotational spectra of various isotopic species of SiH 3 Cl were investigated (see [4] and references therein). However, despite the recent work by Demaison et al [5] on the 28 SiH 3 35 Cl, 28 SiH 3 37 Cl and 28 SiD 3 35 Cl isotopologues, the most complete spectroscopic characterization of various silyl chloride isotopologues dates back to 1984 [6]. In [6], Barrett and Carpenter investigated the millimetre-wave spectra of six isotopic species of SiH 3 Cl in the vibrational ground and excited states.…”

“…In [5], Demaison et al investigated the equilibrium structure of SiH 3 Cl by means of theoretical and experimental techniques. We take the occasion provided by the present study to further investigate and refine the equilibrium structure of silyl chloride.…”

“…On one hand, we improve the computations by considering the current state-of-the-art technique in coupledcluster theory [7] together with extrapolation to the basis-set limit as well as inclusion of core correlation and relativistic corrections. On the other hand, we improve the accuracy of the mixed experimentalcomputational determination of the equilibrium structure with respect to [5]. The improvement is based on *Corresponding author.…”