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Abstract:
Ab initio self-consistent field calculations at the 6-31G** level are reported for PH3, PH2F, PHF2, and PF3. The calculated geometries, rotational constants, dipole moments, vibrational frequencies, centrifugal distortion constants, Coriolis coupling constants, and infrared band intensities of these molecules and their perdeuteriated isotopomers agree well with the available experimental data, particularly when the calculated force fields are scaled. The scaled theoretical symmetry force constants
in the a' block of PHF2 and the al block of PF3 are believed to be more realistic than the current empirical values. The vibrational spectra of the unknown molecules PH2F and PD2F are predicted.
