Nonempirical calculations of structure and stability of zinc, cadmium, mercury borohydrides of MBH4 and HHBH4 types

Geometrical parameters, harmonic frequencies, characteristic of electron density distributions relative stabilities of bi-and tridentate configurations and BH3 and H2 detachment energies were calculated for HMBH4 moleculs and MBH4 radicals (M = Zn, Cd, Hg) in the framework of nonempirical approach, using quasirelativistic effective pseudopotential with account of twenty electrons. Optimization of geometrical parameters was performed with account of electron correlation in the framework of the second order of perturbation theory according to Moller-Plesset scheme with partially polarized bases, including d-AO on boron and metal atoms