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• W2003692508 abstract "We present ab initio calculations for the N and O 1s→2π photoexcitation spectra and the deexcitation electron spectra which result in the decay of these core excited states. The photoexcitation spectra are simulated with potential energy curves and transition dipole moments calculated with the multiconfiguration coupled electron pair approximation method. The energy lifetime width of the core excited states, which influences the form of these excitation spectra via the broadening of the vibrational progressions, was calculated by the one center approximation. The theoretical spectra are compared to recent experimental data. The deexcitation electron spectra, which monitor the autoionization of the core excited states, are reproduced by a combination of valence configuration interaction calculations to obtain the relative energies and the one center approximation which yields decay rates to the singly charged final states. Furthermore, we included lifetime vibrational interference effects using the recently proposed moment method of Cederbaum and Tarantelli [J. Chem. Phys. 98, 9691 (1993)]. The calculated deexcitation spectra compare extremely favorably with experimental data." @default.
• W2003692508 created "2016-06-24" @default.
• W2003692508 creator A5035197123 @default.
• W2003692508 date "1997-03-08" @default.
• W2003692508 modified "2023-10-16" @default.
• W2003692508 title "A theoretical simulation of the <i>1s</i>→2π excitation and deexcitation spectra of the NO molecule" @default.
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• W2003692508 doi "https://doi.org/10.1063/1.473137" @default.
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