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The Properties of the Dihydrogen-Bonded Dimer (BH3NH3)2

Cybulski H., Sadlej J.

Polish Journal of Chemistry

2007

Vol. 81, nr 5-6

683-697

The energetic and spectroscopic properties of the dihydrogen-bonded dimer (BH3NH3)2 with the B–H bonds as proton acceptors and the N–H bonds as proton donors were calculated by means of the second-orderMller-Plesset perturbation theory and density functional theory methods. The C2h head-to-tail structure with four equivalent dihydrogen bonds was found to be the most stable one. The symmetry-adapted perturbation theory calculations showed that (BH3NH3)2 dimer is bonded by electrostatic-induction-dispersion interactions and the interaction energy decomposition is comparable with this calculated for water dimer. The protons acting as proton donors are deshielded while the protons acting as proton acceptors are shielded upon dimer formation. The one-bond dihydrogen-bond transmitted proton-proton coupling constant has a noticeable value of 1.9 Hz. Among the three-bond dihydrogen-bond transmitted reduced coupling constants the largest one is the coupling between nitrogen and boron nuclei with a value of 5.6.10 19.T2.J -1.

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.