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Two new isomers of HPS3 system, HP(S)S2 and HSSPS, are predicted by means of B3LYP method with 6-311++G(3df,3pd) basis set. The two isomers can isomerize into thermodynamically the most stable species HSPS2, which have been experimentally identified, with relatively higher reaction barriers. In view of their higher thermodynamical and kinetic stability and the experimental observation for HP(O)O2 and HOOPO in previous study, we can reasonably believe that the two species can be spectrosymmetrically characterized in future experiments.
Two new isomers of HPS3 system, HP (S) S2 and HSSPS, are predicted by means of B3LYP method with 6-311 ++ G (3df, 3pd) basis set. The two isomers can beomerize into thermodynamically the most stable species HSPS2, which have been experimentally identified, with relatively higher reaction barriers. In view of their higher thermodynamical and kinetic stability and the experimental observations for HP (O) O2 and HOOPO in previous study, we can reasonably believe that the two species can be spectrosymmetrically characterized in future experiments.