Theoretical study of the first and second negative systems of N+2
作者： Stephen R. Langhoff , Charles W. Bauschlicher
DOI: 10.1063/1.454604
关键词: Molecular electronic transition 、 State (functional analysis) 、 Excited state 、 Atomic physics 、 Electronic structure 、 Potential energy 、 Einstein coefficients 、 Wave function 、 Chemistry 、 Configuration interaction
摘要: The potential curves for the X 2Σ+g, B 2Σ+u, C 2Σ+u, (1) 2Δu, (2) 2Δu, 4Πu, and 2Σ−u states of N+2 are determined using extended Gaussian basis sets large CASSCF/multireference CI wave functions. radial dependence electronic transition moments first second negative systems determined, used to compute Einstein coefficients radiative lifetimes. Based on calculated crossing points between C 2Σ+u , states, predissociation in state v’≥3 appears involve a spin–orbit induced bound state, followed by this 4Πu which crosses it outer limb (just above v’=3 C state). This is consistent with accidental mechanism suggested Lorquet Lorquet.
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