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Full Cl calculations of magnetic properties of the H2 molecule in the B(1)Sigma(+)-u state

Helgaker T., Jaszuński M., Ruud K.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1405-1410

The magnetizability, the g-factor, the NMR shielding constant and the spin-rotation constant of the hydrogen molecule in the B(1)Sigma(+)-u state are studied in the full Configuration Interaction (full Cl, FCI) approach. A GIAO orbital basis is used to ensure gauge-origin independence of the computed properties. Their dependence on basis set and internuclear distance is analysed. Our results for the magnetizability confirm that this excited state of H2 is paramagnetic. The paramagnetism of this state is also reflected by the values of the other properties.