SEMIEMPIRICAL ELECTROSTATIC POLARIZATION MODEL OF THE IONIC BONDING IN ALKALI AND ALKALINE-EARTH HYDROXIDES AND HALIDES

An electrostatic polarization model is proposed that allows calculations of (i) the binding energy and dipole moment of ground state alkali (Li to Cs) and alkaline earth (Mg to Ba) hydroxides (M-OH) and halides (m-X), as well as (ii)k the energy of the electronic terms A 2-PI, A' 2-DELTA and B 2-SIGMA of hydroxides and halides of Ca, Sr and Ba. The model is an extension of the one proposed by Torring and co-workers for alkaline earth halides. Its predictions compare well to experimental or ab initio data when available. Notably, several quantities that are not currently available either from experiments or other calculations have been evaluated by the present model: dipole moments of ground electronic state RbOH (7.5 D), MgOH (1.2 D), SrOH (1.8 D), and BaOH (1.7 D), electronic energies of A' 2-DELTA-states of CaOH (18362 cm-1), and SrOH (20221 cm-1), and dipole moments of electronically excited SrOH and BaOH.