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The potential energy surface of HPO2 system including eight isomers and twelve transition states is predicated at MP2/6-311++G(d, p) and QCISD(t)/6-311++G(3df,2p)(single-point) levels of theory. On the potential energy surface, cis-HOPO(E1) is found to be thermodynamically and kinetically most stable isomer followed by trans-HOPO(E2) and HPO(O)(C2v, E3) at 10.99 and 48.36 kJ/mol higher, respectively. Based on the potential energy surface, only E1 and E3 are thermodynamically stable isomers, and should be experimentally observable. The products cis-HPOO(E5) and frans-HPOO(E6) in the first-step reaction of HP with O2 can isomerize into isomer E1 that has higher stability. The reaction of OH with PO will directly lead to the formation of isomer E1. The computed results are well consistent with the previous experimental studies.
The potential energy surface of HPO2 system including eight isomers and twelve transition states is predicated at MP2 / 6-311 ++ G (d, p) and QCISD (t) / 6-311 ++ G (3df, 2p) point) levels of theory. On the potential energy surface, cis-HOPO (E1) is found to be thermodynamically and kinetically most stable isomer followed by trans-HOPO (E2) and HPO (O) (C2v, E3) at 10.99 and 48.36 Based on the potential energy surface, only E1 and E3 are thermodynamically stable isomers, and should be experimentally observed. The products cis-HPOO (E5) and frans-HPOO (E6) in the first-step reaction of HP with O2 can isomerize into isomer E1 that has higher stability. The reaction of OH with PO will directly lead to the formation of isomer E1. The computed results are well consistent with the previous experimental studies.