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)

Publisher: Academic Press

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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 experimentalro,rs, andrzstructures have been determined. An approximate equilibrium structure has been obtained by combining the experimental results and theab initiocalculations:re(C—N) = 1.159 Å,re(Si—C) = 1.848 Å,re(Si—H) = 1.470 Å, and ang(HSiC) = 107.4°.Copyright 1998 Academic Press.

Language: English

Document Type: Research article

DOI: 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

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