Journal ArticleDOI
Direct calculation of ionization energies. Transition operator for the ΔESCF method
TLDR
In this paper, a perturbation theory analysis of the Δ E SCF ionization energies produces a second order correction to the Koopmans' theorem values which is mimicked directly by use of a transition Fock operator.About:
This article is published in Chemical Physics Letters.The article was published on 1973-09-15. It has received 106 citations till now. The article focuses on the topics: Koopmans' theorem & Operator (physics).read more
Citations
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Journal ArticleDOI
A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine
Oksana Plekan,Vitaliy Feyer,Robert Richter,Marcello Coreno,M. de Simone,Kevin C. Prince,Alexander B. Trofimov,E. V. Gromov,E. V. Gromov,Irina L. Zaytseva,Jochen Schirmer +10 more
TL;DR: In this article, the core level electron excitation and ionization spectra of thymine and adenine have been investigated by photoabsorption and photoemission spectroscopy, and the results interpreted by means of ab initio calculations using the second-order algebraic-diagrammatic construction (ADC(2)) method for the polarization propagator and the fourth-order ADC method (adC(4)) for the one-particle Green's function.
Journal ArticleDOI
Increasing the applicability of density functional theory. II. Correlation potentials from the random phase approximation and beyond
Prakash Verma,Rodney J. Bartlett +1 more
TL;DR: It is demonstrated that the self-consistent eigenvalues obtained from these consistent potentials used in ab initio dft approximate all principal ionization potentials as demanded by ionization Potential theorem.
Journal ArticleDOI
Elementary finite order perturbation theory for vertical ionization energies
TL;DR: In this paper, the analysis of ionization energies in Rayleigh-Schrodinger perturbation theory and in propagator theory, previously known separately through third order in electron interaction, are compared in detail using elementary algebraic methods and their equivalence is explicitly shown.
Journal ArticleDOI
The Photoelectron Spectra of Ni, Pd, Pt-Diallyl†
Michael C. Böhm,Michael C. Böhm,Rolf Gleiter,Rolf Gleiter,Christopher D. Batich,Christopher D. Batich +5 more
TL;DR: In this paper, the first seven to eight transitions in the PE. spectra of 1a were assigned to the ejection of an electron from 7au, a pure ligand orbital.
References
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Journal ArticleDOI
Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
TL;DR: In this paper, Fock's Naherungsmethode zur Behandung des quantenmechanischen Mehrelektronenproblems aufgestellten Gleichungen werden auf etwas allgemeinerer Grundlage diskutiert.
Book ChapterDOI
Statistical Exchange-Correlation in the Self-Consistent Field
John C. Slater,John C. Slater +1 more
TL;DR: The main point of the method of Gaspar, Kohn, and Sham is that they derived the approximate exchange correction from an approximate Hamiltonian for the system by varying the spin-orbitals to minimize the average value of this Hamiltonians for the ground state as discussed by the authors.
Journal ArticleDOI
Localized and Delocalized 1s Hole States of the O 2 + Molecular Ion
Paul S. Bagus,Henry F. Schaefer +1 more
TL;DR: In this article, the hole states of O 2 +, obtained by ionization of the oxygen molecule, have been examined theoretically in three approximations: (i) the frozen orbital approximation, which consists of single configuration calculations in terms of the Hartree-Fock orbitals for the neutral O2 molecule; (ii) direct hole state calculations in which g or u inversion symmetry is imposed on each molecular orbital; (iii) direct HO state calculations without the restriction in (ii).
Journal ArticleDOI
Numerical solution of the hartree–fock equations
TL;DR: Procedures for solving the Hartree–Fock equations on an automatic computer such as the IBM 7090 are described, with particular attention to the question of numerical accuracy and to the problem of devising automatic procedures.
Journal ArticleDOI
Polarization corrections to core levels
Lars Hedin,Arne Johansson +1 more
TL;DR: In this article, the difference between the results from the ΔSCF method and from Koopmans' theorem can be expressed in terms of a polarization potential, and a simple physical argument can then be made as well as a comparison with second-order perturbation theory, which both show why the Δ SCF method should give good results for inner core levels but not necessarily for outer core levels.