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- W2022495207 abstract "We report a new calculation of the N+O2 potential energy surface using complete active space self-consistent field internally contracted configuration interaction with the Dunning correlation consistent basis sets. The peroxy isomer of NO2 is found to be a very shallow minimum separated from NO+O by a barrier of only 0.3 kcal/mol (excluding zero-point effects). The entrance channel barrier height is estimated to be 8.6 kcal/mol for ICCI+Q calculations correlating all but the O1s and N1s electrons with a cc-pVQZ basis set." @default.
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- W2022495207 title "A new potential energy surface for N+O2: Is there an NOO minimum?" @default.
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