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- W2503205408 abstract "Definitive location of excited energy levels and the delineation of reaction mechanisms were provided by ab initio calculations of the triatomic atmospheric molecules and their ions. Linear geometry to bent geometry correlation diagrams were also determined. These provide simple ways of predicting reaction possibilities. Potential energy surfaces were computed for the ground /sup 2/B/sub 1/ and /sup 2/B/sub 2/ states of H/sub 2/O/sup +/. Previous theoretical spectra of CO/sub 2/ were shown to be of limited accuracy and therefore experimental assgnments based on these are not definitive. Correlated results for the vertical excitation energies of O/sub 3/ are in very good agreement with experiments and with other calculations. The ground state potential energy surface of N/sub 2/O/sup -/ is characterized and related to the ground state potential energy surface of the neutral N/sub 2/O molecule by combining theoretical and experimental information. A definitive theoretical study provided energy levels for NO/sub 2//sup +/ and NO/sub 2//sup -/, and extension of previous studies on NO/sub 2/. Agreement between the two studies was good. (JSR)" @default.
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- W2503205408 date "1976-01-01" @default.
- W2503205408 modified "2023-09-26" @default.
- W2503205408 title "Theoretical studies of the atmospheric triatomic molecules H/sub 2/O, N/sub 2/O, NO/sub 2/, CO/sub 2/, O/sub 3/, and their ions" @default.
- W2503205408 doi "https://doi.org/10.2172/7100260" @default.
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