The microwave spectrum of oxygen-18-labeled phosphoryl chloride: Refinement of the harmonic force field and the molecular structure

• Published in: Journal of molecular spectroscopy 1988, Vol.127 (1), p.209-221
• Main Authors: Firth, Steven, Davis, R.Wellington
• Format: Article
• Language: English
• Subjects: Atomic and molecular physics; Exact sciences and technology; Molecular properties and interactions with photons; Physics; Properties of molecules and molecular ions; Rotation, vibration and vibration-rotation constants
• ISSN: 0022-2852; 1096-083X
• DOI: 10.1016/0022-2852(88)90020-3

The pure rotational spectra of 18OP 35Cl 3, 18OP 35Cl 2 37Cl, and 18OP 37Cl 3 have been measured for the first time, and the rotational spectrum of 16OP 35Cl 3 has been reinvestigated in the frequency range 30–80 GHz. Our experimental data have been analyzed to obtain values for rotational constants and a partial set of quartic centrifugal distortion constants for each species. These results have been combined with those of earlier microwave and vibrational studies to obtain an improved harmonic force field for phosphoryl chloride. The results of the present investigation have made it possible to determine for the first time a precise spectroscopic geometry for the OPCl 3 molecule. Ground state effective, ground state average, and an approximate equilibrium geometry have been calculated. The ground state average geometry has been determined to be r z (OP) = 1.4464(6) A ̊ , r z (PCl) = 1.9929(2) A ̊ , and