Quantum Mechanical Studies of Bond and Molecular Polarizabilities of Gas-Phase Metal Halides

Abstract

The bond and molecular polarizabilities are studied for the gas-phase metal halides using delta-function potential model of chemical binding on the basis of quantum mechanical approach. The applicability of the model is demonstrated. The contribution of the polarity corrections for the metal halides is thoroughly investigated and it has been found that it plays a significant role for fluorides. Our polarizability calculations resolve the discrepancy about the conformation of the barium dichloride and mercury dichloride and favour the nonlinear structure. Due to lack of experimental results for most of halides of transition metals, the decision whether to incorporate polarity corrections or not remains uncertain at this stage: we must await measurements of more experimental values before we reach any final conclusion. The ionic bond orders have been used for the first time to investigate polarizabilities of monomers and dimers of alkali halides. The results for dimers reveal that polarity contribution is essential for the lithium halides dimers and not for other dimers. The computed results will be asset for the interpretation of experimental measurements.

Molecular simulation studies on the adsorption of mercuric chloride

“…The sorption capacity was predicted to decrease with temperature, as expected. In order to understand the phenomena, the interaction energies of the molecules with the zeolite cavity, sodium cations, and with other mercuric chloride molecules were studied, The higher quadrupole interaction is attributed to a high quadrupole moment [13] (-1.48 x 10 -39 C.m 2 ) of the molecule, and dispersion interactions might be attributed to the high polarizability (9 Å 3 ) of the molecule [14].…”