Abstract
The related properties of quadrupole moment, magnetisability and rotational g factor were calculated by self-consistent field and coupled Hartree—Fock theory for the first- and second-row hydrides HF, H 2O, NH 3, CH 4, HCl, H 2S, PH 3 and SiH 4. Extensions of the medium-sized polarised basis sets previously defined for electric properties of Sadlej yield quadrupole moments and diamagnetic magnetisabilities at or near the Hartree—Fock limits, and total magnetisabilities that underestimate the experimental values by 10% or less. The level of agreement between calculated and measured g factors (± 0.05) is high enough to be useful in most cases for interpretation of Zeeman data and assessment of the reliability of the derived quadrupole moments.
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