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

Authors: Priem D.¹; Cosléou J.²; Demaison J.²; Merke I.¹; Stahl W.¹; Jerzembeck W.³; Bürger H.³

Source: Journal of Molecular Spectroscopy, Volume 191, Number 1, September 1998 , pp. 183-198(16)

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Abstract:

The ground state rotational spectra of SiH₃CN and its²⁹Si,³⁰Si,¹³C,¹⁵N,d₁,d₂, andd₃isotopic species have been measured by Fourier transform microwave spectroscopy and by millimeterwave spectroscopy. Accurate rotational, centrifugal distortion, and¹⁴N and D nuclear quadrupole coupling constants have been derived. The dipole moment of the parent species has also been measured, mgr = 3.4400(42) D. The structure, force field, dipole moment, and nuclear quadrupole coupling constants have been calculatedab initioat the SCF, MP2, and B3LYP levels using triple zeta polarized basis sets. The experimentalr_o,r_s, andr_zstructures have been determined. An approximate equilibrium structure has been obtained by combining the experimental results and theab initiocalculations:r_e(C—N) = 1.159 Å,r_e(Si—C) = 1.848 Å,r_e(Si—H) = 1.470 Å, and ang (HSiC) = 107.4°.Copyright 1998 Academic Press.

Language: English

Document Type: Research article

DOI: http://dx.doi.org/10.1006/jmsp.1998.7621

Affiliations: 1: Institut für Physikalische Chemie, RWTH, Templergraben 59, Aachen, D-52056, Germany 2: URA CNRS 249, Universitéde Lille 1, Villeneuve d'Ascq, 59655, France 3: FB9, Anorganische Chemie, Universität-GH Wuppertal, Wuppertal, D-42097, Germany

Publication date: 1998-09-01