We present the results of an ab initio study of the molecular Zeeman propertiesthat is, the magnetizabilities, rotational g tensors, and electric quadrupole momentsfor BX3 (X=F, Cl, Br, I) within HartreeFock and density-functional theories. Basis-set convergence is ensured by the use of large basis sets of London atomic orbitals. Calculated trends are discussed and comparisons are made with available experimental data.
The magnetizability, rotational g tensor and quadrupole moment of the boron trihalides.
Rizzo A
2006
Abstract
We present the results of an ab initio study of the molecular Zeeman propertiesthat is, the magnetizabilities, rotational g tensors, and electric quadrupole momentsfor BX3 (X=F, Cl, Br, I) within HartreeFock and density-functional theories. Basis-set convergence is ensured by the use of large basis sets of London atomic orbitals. Calculated trends are discussed and comparisons are made with available experimental data.File in questo prodotto:
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