The second order ADC method to approximate the three-particle Green's function has been implemented. It allows the efficient ab initio calculation of a large number of triply ionized states of molecular systems. As an example the triple ionization spectrum of carbon monoxide is calculated and discussed with the aid of a three-hole population analysis.
Calculating triply ionized states of molecules by Green’s functions: carbon monoxide
TARANTELLI, Francesco;SGAMELLOTTI, Antonio;
1995
Abstract
The second order ADC method to approximate the three-particle Green's function has been implemented. It allows the efficient ab initio calculation of a large number of triply ionized states of molecular systems. As an example the triple ionization spectrum of carbon monoxide is calculated and discussed with the aid of a three-hole population analysis.File in questo prodotto:
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