Computed ground-state properties of FH and C1H

Abstract

The accuracy of existing comprehensive calculations of wavefunctions of first- and second-row hydrides in close to the Hartree-Fock approximation is confirmed by performing test calculations, with larger Slaterfunction basis sets, on FH and CIH. Dipole moments, quadrupole moments, magnetic susceptibilities, rotational g factors, forces on the nuclei, field gradients at the nuclei, and polarixabilities are then discussed and estimated from either computation alone, or by combining computed expectation values with observed properties. Excellent agreement between computation and observation is demonstrated for the quadrupole coupling constant for 3°C1 and 37C1 nuclei in CIH. The following estimates of molecular properties not available elsewhere are made: rotational g factor is -0.033 for 19FH and + 0.006 for 35CIH; diamagnetic anisotropy (ξ∥ -ξ⊥) is -2.1X10 -6 erg/G2 mole for FH, and -3.3X10-6 erg/G 2-mole for ClH; eqQ(2H) =0.34 Me/sec in FH and 0.18 Me/sec in ClH. For FH the axial components of the molecular polarizahilitv tensor are (in atomic units).