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Abstract:
The harmonic and anharmonic force fields of PH3F2 have been calculated at the ab initio self‐consistent‐field level using polarized split‐valence and triple‐zeta basis sets. PH3F2 has been prepared in pure form and identified unambiguously in the gas phase by Doppler‐limited Fourier transform infrared spectroscopy. Guided by the theoretical predictions for the rotation–vibration spectra and the spectroscopic constants, the observed bands have been assigned and several of them rotationally analyzed, in particular ν4/2ν7±2, ν2 + ν4/ν2 + 2ν7±2, and ν5/ν3+ ν8. PH3F2 is found to have a D3h structure, ro (PH) = 1.394(4) Å and ro (PF) = 1.6468(2) Å. The theoretical results are in good agreement with experiment, both for the structure and for the available spectroscopic constants. The present study demonstrates the advantages of a combined theoretical and experimental approach to the spectroscopy of reactive molecules.
