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 PH 3 and PF 3. 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 PH 5.
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