The molecular geometry and the harmonic and the anharmonic components of the force field of FSN have been evaluated by the SCF and, to account for electron correlation, by the MP2 and CASSCF methods. Comparison with experiment of the theoretical geometry, dipole and force constants shows that SCF an
The Rotational Spectrum and Anharmonic Force Field of Chlorine Dioxide, OClO
✍ Scribed by Holger S.P. Müller; G.Ole Sørensen; Manfred Birk; Randall R. Friedl
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 293 KB
- Volume
- 186
- Category
- Article
- ISSN
- 0022-2852
No coin nor oath required. For personal study only.
✦ Synopsis
The rotational spectra of O 35 ClO and O 37 ClO in their (000), ( 100), ( 010), (001), and (020) states have been reinvestigated in selected regions between 130 and 526 GHz. About 800 newly measured lines spanning the quantum numbers 2 °N °65 and 0 °Ka °17 have been analyzed together with data from two previous microwave and millimeter wave studies. In particular, the spectroscopic constants in the ground vibrational states have been improved enabeling precise predictions of line positions into the submillimeter region. The newly derived ground state rotational and quartic centrifugal distortion constants, their vibrational changes, and the sextic centrifugal distortion constants were used together with data from infrared studies in a calculation of the quartic force field.
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