Calculation of Dyson orbitals using a symmetry-adapted-cluster configuration-interaction method for electron momentum spectroscopy: N{sub 2} and H{sub 2}O

Journal Article · Wed Jun 15 00:00:00 EDT 2011 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.83.062706· OSTI ID:21550110

Miao, Y R; Ning, C G; Deng, J K ^[1]

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1. Department of Physics, State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084 (China)

The symmetry-adapted-cluster (SAC) configuration-interaction (CI) theory was introduced to interpret the non-coplanar symmetric (e,2e) results. Dyson orbitals derived from the bench-marked SAC CI general-R method were utilized for computing the electron momentum distributions. The corresponding excitation energies and spectroscopic factors can be used to reproduce the ionization spectra. The implementation was demonstrated by examples of N{sub 2} and H{sub 2}O. The electron momentum distributions calculated using SAC CI method were compared with recent experimental results, as well as the Hartree-Fock and density-functional-theory calculations. The SAC CI method gave the best performance on the description of the experimental momentum distributions. It was found that the electron momentum distributions of Dyson orbitals related to the satellite lines can be notably different from those of their parent orbitals due to the electron correlation in the initial target states. Present work demonstrated that the SAC CI theory is a very useful and accurate tool for interpreting high-resolution electron momentum spectroscopy results.

• OSTI ID: 21550110
• Journal Information: Physical Review. A, Vol. 83, Issue 6; Other Information: DOI: 10.1103/PhysRevA.83.062706; (c) 2011 American Institute of Physics; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
CONFIGURATION INTERACTION
DENSITY FUNCTIONAL METHOD
DYSON REPRESENTATION
ELECTRON CORRELATION
ELECTRONS
EXCITATION
HARTREE-FOCK METHOD
IONIZATION
MOLECULAR CLUSTERS
NITROGEN
RESOLUTION
SPECTRA
SPECTROSCOPIC FACTORS
SPECTROSCOPY
SYMMETRY
WATER
APPROXIMATIONS
CALCULATION METHODS
CORRELATIONS
DIMENSIONLESS NUMBERS
ELEMENTARY PARTICLES
ELEMENTS
ENERGY-LEVEL TRANSITIONS
FERMIONS
HYDROGEN COMPOUNDS
LEPTONS
NONMETALS
OXYGEN COMPOUNDS
VARIATIONAL METHODS