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Core-level electronic spectra in ADC(2) approximation for polarization propagator: Carbon monoxide and nitrogen molecules


An effective ab initio approach to core-level electronic spectral studies is discussed. The approach uses polarization propagator theory in a second-order algebraic diagram construction ADC(2) approximation for calculating the characteristics of electron transitions; it also uses the linear vibronic model LVM for investigating the vibrational structure of transitions. The core excitation specialization of ADC(2) is achieved by introducing the core valence separation (CVS) approximation. K-excitation spectra of CO and N2 molecules are calculated to examine the potential of the approach. The calculated spectra and the available experimental data are analyzed to characterize the method. A number of additional facts of methodological and practical value are found, and new transitions are predicted. It is concluded that ADC(2)/CVS/LVM is a promising approach to problem solving in core level spectroscopy, which requires qualitatively reliable theoretical estimations.

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Correspondence to A. B. Trofimov.

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Translated fromZhurnal Strukturnoi Khimii, Vol. 41, No. 3, May–June, 2000, pp. 590-604.

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Trofimov, A.B., Moskovskaya, T.É., Gromov, E.V. et al. Core-level electronic spectra in ADC(2) approximation for polarization propagator: Carbon monoxide and nitrogen molecules. J Struct Chem 41, 483–494 (2000).

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  • Transition Energy
  • Oscillator Strength
  • Rydberg State
  • Quantum Defect
  • Rydberg Series