Theoretical Aspects of Ionization Potentials and Photoelectron Spectroscopy: A Green's Function Approach

Cederbaum, Lorenz S.; Domcke, Wolfgang

doi:10.1002/9780470142554.ch4

Cited by 852 publications

(169 citation statements)

References 168 publications

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“…2(a). Equation (10) defines the effective pp interaction pp , which includes dynamical screening and will be used later as a building block for the 2p1h and 2h1p interactions. This simple form of the Bethe-Salpeter-type equation for the pp propagator in function of a screened interaction pp is possible because the noninteracting pp propagator is diagonal in the Hartree-Fock (HF) basis.…”

Section: B Pp or Ph Rpa Interactionmentioning

confidence: 99%

“…The Green's function formalism [6][7][8] is one of these ab initio methods that has been successfully applied in quantum chemistry [9][10][11][12]. The correlations in a many-body system are described in terms of an electron self-energy, which acts as an energy-dependent potential describing the motion of a single electron in the many-electron system.…”

Section: Introductionmentioning

confidence: 99%

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Faddeev random-phase approximation for molecules

Degroote¹,

Neck²,

Barbieri

2011

Phys. Rev. A

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The Faddeev random-phase approximation is a Green's function technique that makes use of Faddeev equations to couple the motion of a single electron to the two-particle-one-hole and two-hole-one-particle excitations. This method goes beyond the frequently used third-order algebraic diagrammatic construction method: all diagrams involving the exchange of phonons in the particle-hole and particle-particle channel are retained, but the phonons are now described at the level of the random-phase approximation, which includes ground-state correlations, rather than at the Tamm-Dancoff approximation level, where ground-state correlations are excluded. Previously applied to atoms, this paper presents results for small molecules at equilibrium geometry

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Section: B Pp or Ph Rpa Interactionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Faddeev random-phase approximation for molecules

Degroote¹,

Neck²,

Barbieri

2011

Phys. Rev. A

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show abstract

“…Another approach with analogous characteristics is the Green's function (GF) theory (or, equivalently, propagator theory) [3][4][5][6]. An early scheme based on this approach is the outer-valence GF (OVGF) [7,8], which expands ionization energies up to third order in perturbation theory. The OVGF is very practical and computationally simple, and it has found several applications to studies of ionization spectra [8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Accuracy of the Faddeev random phase approximation for light atoms

2012

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The accuracy of the Faddeev random phase approximation (FRPA) method is tested by evaluating total and ionization energies in the basis-set limit. A set of light atoms up to Ar is considered. Comparisons are made with the results of coupled-cluster singles and doubles (CCSD), with third-order algebraic diagrammatic construction [ADC (3)], and with the experiment. It is seen that even for two-electron systems, He and Be 2+ , the inclusion of RPA effects leads to satisfactory results, and therefore it does not overcorrelate the ground state. The FRPA becomes progressively better for larger atomic numbers, where it gives ≈5 mH more correlation energy, and it shifts ionization potentials by 2-10 mH with respect to the similar ADC(3) method. The ionization potentials from FRPA tend to reduce the discrepancies with the experiment.

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“…43 All calculations were performed with the Gaussian 03 quantum chemistry package and the 6-311+G(d) basis set. 44 …”

Section: 2-photoelectron and Photoionization Mass Spectroscopies (Pmentioning

confidence: 97%

Photoelectron Spectroscopy and Ionic Fragmentation of OSeCl₂ and Its Analogue OSCl₂ under VUV Irradiation

et al. 2015

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The electronic structure and the dissociative ionization of selenium oxychloride, OSeCl2, have been investigated in the valence region by using results from both photoelectron spectroscopy (PES) and synchrotron-based photoelectron photoion coincidence (PEPICO) spectra. The PES is assigned with the help of quantum chemical calculations at the outer-valence Green's function (OVGF) and symmetry adapted cluster/configuration interaction (SAC-CI) levels. The first energy ionization is observed at 11.47 eV assigned to the ionization of electrons formally delocalized over the Se, Cl, and O lone pair orbitals. Irradiation of OSeCl2 with photons in the valence region leads to the formation of OSeCl2(•+), OSeCl(+), SeCl2(•+), SeCl(+), and SeO(•+) ions. Furthermore, the inner shell Se 3p, Cl 2p, and Se 3s electronic regions of OSeCl2 together with S 2p, Cl 2p, and S 2s electronic regions of thionyl chloride, OSCl2, have been studied by using tunable synchrotron radiation. Thus, total ion yield spectra and the fragmentation patterns deduced from PEPICO spectra at the various excitation energies have been studied. Cl(+), O(•+), and Se(•+) ions appear as the most intense fragments in the OSeCl2 PEPICO spectra, like in the sulfur analogue OSCl2, whose photofragmentation is dominated by the Cl(+), O(•+), and S(•+) ions. Fragmentation processes in OSCl2 leading to the formation of the double coincidences involving atomic ions appear as the most intense in the PEPIPICO spectra.

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Theoretical Aspects of Ionization Potentials and Photoelectron Spectroscopy: A Green's Function Approach

Cited by 852 publications

References 168 publications

Faddeev random-phase approximation for molecules

Faddeev random-phase approximation for molecules

Accuracy of the Faddeev random phase approximation for light atoms

Photoelectron Spectroscopy and Ionic Fragmentation of OSeCl₂ and Its Analogue OSCl₂ under VUV Irradiation

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Theoretical Aspects of Ionization Potentials and Photoelectron Spectroscopy: A Green's Function Approach

Cited by 852 publications

References 168 publications

Faddeev random-phase approximation for molecules

Faddeev random-phase approximation for molecules

Accuracy of the Faddeev random phase approximation for light atoms

Photoelectron Spectroscopy and Ionic Fragmentation of OSeCl2 and Its Analogue OSCl2 under VUV Irradiation

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Product

Resources

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Photoelectron Spectroscopy and Ionic Fragmentation of OSeCl₂ and Its Analogue OSCl₂ under VUV Irradiation