The Study of HMO Calculation and XPS Stadies on 3-Ethyl-5-2-(3-Ethyl-2(3H)-Benzothiazolydine)-Ethylidene-2-Thioxo-4-Thiazolidine(BTER) Compound

HMO Calculation and XPS Studies on 3-ethyl-5-(3-ethyl-2(3H)-benzothiazlydine)-ethylidene)-2-thioxo-4-thiazolidene (BTER) were reported in this paper. Both HMO calculated charge density and XPS experimental results showed that there is the charge transfer between intermolecular donor and acceptor groups. The amount (ρ) of charge transfer calculated using XPS relative peak areas in the molecule is~0.52e/mole conaistent with the HMO calculated amount (ρ)~0.46e/mole of charge transfer on oxygen atom of the molecule. Morcover, the highest occupied orbital energy according to HMO calculation is close to the binding energy of lowest binding energy peak on XPS valence spectrum This indicates that the work function of BTER molecule is small.