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- W2079170346 abstract "The structural geometry and vibration frequencies of CaCH3 radical in the ground state X2A1 have been performed at configuration interaction level using CIPSI method. We also report the computation results of the ionization potentials (the first, second: 1A1, 3A1 and third: 1E, 3E) and transitions energies (10 excited states) of this radical. Comparison with available experimental data is very favorable. The proposed MO diagram can be used to identify and interpret the experimental photoelectron spectrum of this radical and of species contain this fragment. Analyzing the electronic spectrum, we have shown that all the most stable excited states found are almost Rydberg-type. The Ca–CH3 bond energy is also estimated (23.2 kcal mol−1)." @default.
- W2079170346 created "2016-06-24" @default.
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- W2079170346 date "2003-04-01" @default.
- W2079170346 modified "2023-09-27" @default.
- W2079170346 title "An ab initio CI study of monomethyl calcium radical: CaCH3" @default.
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- W2079170346 doi "https://doi.org/10.1016/s0166-1280(02)00420-7" @default.
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