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- W2022683866 abstract "The potential curves from extensive ab initio configuration interaction calculations on the three lowest states of methylene (3B1, 1A1, and 1B1) and one state (2B1) of CH−2 are reported. The Franck-Condon factors from the vibrational wave-functions obtained using these potential curves lead to excellent agreement with the observed 1B1-1A1 spectrum (Herzberg) and also lead to an excellent fit with the photoelectron spectra of CH−2 (Lineberger), showing that the lowest three bands in the observed negative ion spectrum are hot bands (from vibrationally excited CH−2). Reassignment of the observed spectrum based on these calculations leads to the prediction of a 1A1-3B1 splitting of 0.39 ± 0.05 eV (9 kcal); theoretical value: 0.45 eV." @default.
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- W2022683866 date "1978-04-01" @default.
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- W2022683866 title "Methylene: ab initio vibronic analysis and reinterpretation of the spectroscopic and negative ion photoelectron experiments" @default.
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- W2022683866 doi "https://doi.org/10.1016/0009-2614(78)87005-5" @default.
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