The Na2X Superalkali Species (X=SH, SCH3, OCH3,CN, N3) as Building Blocks in the Na2XY Salts (Y=MgCl3, Cl, NO2). An Ab Initio Study of the Electric Propertiesof the Na2XY Salts

Abstract

Vertical and adiabatic ionization potentials of Na2X (X = SH, SCH3, OCH3, CN, and N3) superalkali molecules have been studied using the ab initio methods. The smallest vertical ionization potential was calculated for the Na2OCH3 system (4.365 eV). The Na2X molecules were found to be capable of forming stable [Na2X]+[Y]– salts with the species exhibiting various electron affinities (Y = MgCl3, Cl, NO2). The dipole moments, polarizabilities, and first-order hyperpolarizabilities of the Na2XY ionic salts were calculated and discussed. It was found that the Na2XNO2 molecules possess extraordinary large values of anisotropy of polarizabilities (in the 15.5–28.2 × 10–24 esu range) and the first-order hyperpolarizbilities (spanning the 597.8–1295.7 × 10–30 esu range).