The one-particle Green’s function method in the Dirac–Hartree–Fock framework. II. Third-order valence ionization energies of the noble gases, CO and ICN.

Autor:	Pernpointner, M.
Předmět:	GREEN'S functions FEYNMAN diagrams IONIZATION (Atomic physics) DIFFERENTIAL equations QUANTUM theory CARBON monoxide
Zdroj:	Journal of Chemical Physics; 11/8/2004, Vol. 121 Issue 18, p8782-8791, 10p, 1 Diagram, 5 Charts
Abstrakt:	In this paper we present the third-order extension of the four-component one-particle propagator method in the non-Dyson version of the algebraic diagrammatic construction (ADC) for the calculation of valence ionization energies. Relativistic and electron correlation effects are incorporated consistently by starting from the Dirac–Hamiltonian. The ADC equations derived from the Feynman diagrams can hereby be used in their spin-orbital form and need not be transformed to the spin-free version as required for a nonrelativistic treatment. For the calculation of the constant self-energy contribution the Dyson expansion method was implemented being superior to a perturbational treatment of Σ(∞). The Dirac–Hartree–Fock- (DHF-) ADC(3) was applied to the calculation of valence photoionization spectra of the noble gas atoms, carbon monoxide and ICN now also reproducing spin–orbit features in the spectrum. Comparison with DHF-ADC(2), nonrelativistic ADC(3), and experimental data was made in order to demonstrate the characteristics and performance of the method. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]
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