Abstract

At the MP2/6-31G(d,p) level of theory using complex orbitais, the lowest-lying (bound) singlet state of H 2O 2+ is the linear 1Δ g state 2 with an O-H bond distance of 1.199 Å. 1 is estimated to be 4̃6 kcal mol higher in energy than the lowest-lying 3Σ − g state 2 of H 2O 2+. 1 and 2 are compared to the lowest-lying singlet and triplet states of isoelectronic CH 2 and CHe 2 2+. Using Walsh diagrams, the trend in the singlet/triplet gap and bending angles is explained by the relative electronegativities between the central and substituent atoms.

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