Theoretical study of the N+2 Meinel system
作者： Stephen R. Langhoff , Charles W. Bauschlicher , Harry Partridge
DOI: 10.1063/1.452835
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摘要: The potential curves for the X 2Σ+g and A 2Πu states of N+2 are determined using generally contracted atomic natural orbital Gaussian basis sets large CASSCF/multireference CI wave functions. dependence X 2Σ+g– electronic transition moment on internuclear distance is accurately determined, shown to differ significantly from previous determinations. However, theoretically lifetimes agree with experimental time‐of‐flight data Peterson Moseley Holland Maier within stated error bars.
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