High‐resolution rotation–vibration spectroscopy of difluorophosphorane: A 
combined theoretical and experimental study

Beckers, H.; Breidung, Jürgen; Bürger, H.; Kuna, R.; Rahner, A.; Schneider, W.; Thiel, Walter

doi:10.1063/1.458700

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High‐resolution rotation–vibration spectroscopy of difluorophosphorane: A combined theoretical and experimental study

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Beckers, H., Breidung, J., Bürger, H., Kuna, R., Rahner, A., Schneider, W., et al. (1990). High‐resolution rotation–vibration spectroscopy of difluorophosphorane: A combined theoretical and experimental study. The Journal of Chemical Physics, 93(7), 4603-4614. doi:10.1063/1.458700.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-DB18-8

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 D_3h structure, r_o (PH) = 1.394(4) Å and r_o (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.