Ab initio study of the molecular structure of oxo and thio salts LAB3 (L=Li and Na, A=N, P, and S+; and B=O and S)

Ab initio calculations of potential energie surfaces of molecules of lithium and oxo-thio salts of the LAB3 type with 24 valence electrons and also isoelectron ions LAB3- and LAB3+ (L=Li, Na, A=N, P, C, Si-, S+, B=O, S) with bidentate-coordinated structure and the structure of five-member cycle, containing dioxide and disulfide bridges O-O and S-S, are carried out. Equilibrium geometric parameters and relative energies of isomers, frequencies and IR- intensities of normal oscillations are determined