Collect. Czech. Chem. Commun. 1980, 45, 3270-3282

Ab initio study of the (BH)2 dimer

Miroslav Urbana, Soňa Hrivnákováa and Pavel Hobzab

a Department of Physical Chemistry, Comenius University, 816 50 Bratislava
b Institute of Hygiene and Epidemiology, Centre of Industrial Hygiene and Occupational Diseases, 100 42 Prague 10


The total interaction energy between two BH molecules was calculated as a sum of the SCF and correlation interaction energies. The latter was obtained either semiempirically or by the 2nd and 3rd order perturbation theory. It appeared to be the main contribution to the total interaction energy with some geometries. Important differences in the SCF interaction energy of different geometrical configurations of the dimer were explained by the utilization of higher terms of the Coulomb energy multipole expansion. Unexpectedly the geometry of highest stability does not correspond to the linear arrangement of the dimer but rather to the T-shaped structure.