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Abstract
A CNDO/2[sbnd]SCF[sbnd]MO treatment of PS+ cation is carried out with and without 3d orbitals on phosphorus and sulfur. The CNDO/2 Wiberg bond index suggests an essentially triple bond, in accordance with the bond order of 2.94 “experimentally” determined from the observed infrared spectrum. Conditions for stabilizing this unusual cation by coordination can be inferred from these calculations.