Magnetic Properties of the BF and BH Molecules

Abstract

Values of magnetic constants for the 11B 19F molecule in its 1Σ+ground state have been calculated ab initio using coupled Hartree‐Fock perturbation theory. Predicted values, the average of two calculations employing different gauge origins, are χ = − 14.3 ppm , μ j /J = − 0.21 nm , σ F = 250 ppm , C F = 85.7 kc / sec , σ B = 82.9 ppm , and C B = 15.8 kc / sec . Predicted anisotropies for BF are Δχ = 5.92 ppm , Δσ F = − 360.6 ppm , and Δσ B = − 188.2 ppm . In addition, values for the anisotropies for the BH molecule are calculated to be Δχ = 45.80 ppm , Δσ B = − 690.9 ppm , and Δσ H = − 12.53 ppm .