The Anharmonic Force Fields of PH3, PHF2, PF3, PH5, and H3PO

Breidung, Jürgen; Schneider, W.; Thiel, Walter; Schaefer, Henry F.

doi:10.1016/0022-2852(90)90136-E

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The Anharmonic Force Fields of PH₃, PHF₂, PF₃, PH₅, and H₃PO

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Breidung, J., Schneider, W., Thiel, W., & Schaefer, H. F. (1990). The Anharmonic Force Fields of PH₃, PHF₂, PF₃, PH₅, and H₃PO. Journal of Molecular Spectroscopy, 140(2), 226-236. doi:10.1016/0022-2852(90)90136-E.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-DB14-0

Abstract

The cubic and quartic force fields of the title compounds are determined from ab initio SCF calculations using 6-31G** and TZP/TZ2P basis sets. The computed geometries, vibration-rotation interaction constants, l-doubling constants, anharmonicity constants, and vibrational wavenumbers are compared with the available experimental data, especially for PH₃ and PF₃. Many experimentally unknown spectroscopic constants are predicted. A scaling procedure based on calculated harmonic and anharmonic force fields is proposed for predicting the vibrational wavenumbers of unknown molecules such as PH₅.