Miscellaneous property computations on the X3Σ--state of phosphorus monofluoride by configuration interaction calculations

Extended basis set configuration interaction calculations on the ground state of phosphorus monofluoride PF(X(3)Sigma (-)) have been achieved. Several properties are reported, classified as follows: (i) spectroscopic constants; (ii) vibrational energies and related anharmonicity parameters; (iii) pure rotational excitations; (iv) selected one-electron properties such as electric multipole moments, anisotropic hyperfine parameters, F-17 nuclear quadrupole coupling and others; (v) vibrational dipole moments; (vi) cascade vibrational lifetimes. Good agreement is obtained with the restricted number of experimental data available. A comparison is made between the accuracy of the present results and that of analogous diatomics for which supplementary experimental data have been reported. (C) 2000 Elsevier Science B.V. All rights reserved.