Computed Ground-State Properties of FH and CH

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 Slater‐function basis sets, on FH and ClH. Dipole moments, quadrupole moments, magnetic susceptibilities, rotational g factors, forces on the nuclei, field gradients at the nuclei, and polarizabilities 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 ³⁵Cl and ³⁷Cl nuclei in ClH. The following estimates of molecular properties not available elsewhere are made: rotational g factor is −0.033 for ¹⁹FH and +0.006 for ³⁵ClH; diamagnetic anisotropy (${\xi }_{\parallel }{\mathrm{-\xi }}_{\perp }$ ) is −2.1 × 10⁻⁶ erg/G²·mole for FH, and −3.3 × 10⁻⁶ erg/G²·mole for ClH; eqQ(²H) = 0.34 Mc/sec in FH and 0.18 Mc/sec in ClH. For FH the axial components of the molecular polarizability tensor are (in atomic units) ${\alpha }_{\mathrm{zz}}{\text{=5.45,\hspace{0.17em}β}}_{\mathrm{zzz}}{\text{=−8.6,\hspace{0.17em}γ}}_{\mathrm{zzzz}}{\text{=65,\hspace{0.17em}A}}_{\mathrm{z:zz}}{\text{=4.05,\hspace{0.17em}B}}_{\mathrm{zz:zz}}\text{=−32,\hspace{0.17em}}\frac{3}{2}{C}_{\mathrm{zz:zz}}\text{=8.2}$ . For ClH they are ${\alpha }_{\mathrm{zz}}{\text{=15.78,\hspace{0.17em}β}}_{\mathrm{zzz}}{\text{=−33,\hspace{0.17em}γ}}_{\mathrm{zzzz}}{\text{=260,\hspace{0.17em}A}}_{\mathrm{z:zz}}{\text{=17.5,\hspace{0.17em}B}}_{\mathrm{zz:zz}}\text{=−125,\hspace{0.17em}}\frac{3}{2}{C}_{\mathrm{zz:zz}}\text{=40.2}$ .