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...

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Bibliographic Details
Published in:Journal of structural chemistry 2000-05, Vol.41 (3), p.483-494
Main Authors: Trofimov, A. B., Moskovskaya, T. É., Gromov, E. V., Vitkovskaya, N. M., Schirmer, J.
Format: Article
Language:English
Subjects:
Approximation
Electron transitions
Electronic spectra
Excitation spectra
Mathematical analysis
Polarization
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Summary: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.
ISSN:0022-4766
1573-8779
DOI:10.1007/BF02742009