Calculation of the magnetic susceptibility of the ammonia molecule
- 15 September 1973
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 59 (6) , 3297-3300
- https://doi.org/10.1063/1.1680472
Abstract
We performed an ab initio calculation of the diamagnetic susceptibility of the ammonia molecule by making use of gauge invariant atomic orbitals. The results are χzz = − 14.64 × 10−6 cgs units (along the molecular symmetry axis) and χxx = χyy = − 14.94 × 10−6. The total susceptibility is − 14.84, which differs by 9% from the most recent experimental value − 16.3 ± 0.8.Keywords
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