SCF MO CI perturbation calculations of inner shell and valence shell vertical ionization potentials

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

1971 • 9,621 citations

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

1934 • 6,923 citations

The Theory of Atomic Spectra

1935 • 2,476 citations

ESCA applied to free molecules

1969 • 2,132 citations

Individualized configuration selection in CI calculations with subsequent energy extrapolation

1974 • 1,246 citations

Molecular Photoelectron Spectroscopy

1972 • 1,241 citations

Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions

1973 • 1,200 citations

A Discussion on photoelectron spectroscopy - Molecular photoelectron spectroscopy

1970 • 592 citations

Direct calculation of ionization energies

1973 • 540 citations

Many-Electron Theory of Atoms and Molecules. I. Shells, Electron Pairs vs Many-Electron Correlations

1962 • 523 citations

Perfluoro effect in photoelectron spectroscopy. II. Aromatic molecules

1972 • 499 citations

Perfluoro effect in photoelectron spectroscopy. I. Nonaromatic molecules

1972 • 397 citations

Direct calculation of ionization potentials of closed-shell atoms and molecules

1973 • 321 citations

D. W. Turner: Molecular Photoelectron Spectroscopy. Unter Mitarbeit von C. Baker, A. D. Becker und C. R. Brundle, Wiley‐Interscience, John Wiley & Sons Ltd., London, New York, Sydney, Toronto 1970. 386 Seiten. Preis: 140 sh.

1971 • 299 citations

Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde

1969 • 284 citations

An application of perturbation theory ideas in configuration interaction calculations

1968 • 256 citations

Atomic and molecular electronic spectra and properties from the electron propagator

1974 • 187 citations

Molecular photoelectron spectroscopy

1979 • 184 citations

Improved calculations of ionization potentials of closed-shell molecules

1973 • 177 citations

The Chemical Society, London: Tables of Interatomic Distances and Configuration in Molecules and Ions、the Chemical Society Burlington house, W. 1 London 1958, 385頁 19×25cm 2,520円

1959 • 171 citations

A b i n i t i o SCF and CI studies on the ground state of the water molecule. I. Comparison of CGTO and STO basis sets near the Hartree–Fock limit

1975 • 167 citations

All-valence-electron configuration mixing calculations for the characterization of the 1(π, π*) states of ethylene

1975 • 163 citations

Approximate Wave Functions for Atomic Be

1960 • 152 citations

Many-Body Green's Functions for Finite, Nonuniform Systems: Applications to Closed Shell Atoms

1972 • 151 citations

The use of Koopmans' Theorem in the interpretation of photoelectron spectra

1969 • 150 citations

A high resolution ESCA instrument with X-ray monochromator for gases and solids

1973 • 128 citations

Perturbation corrections to Koopmans' theorem. I. Double-zeta Slater-type-orbital basis

1974 • 126 citations

Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions

1966 • 108 citations

Perturbation corrections to Koopmans' theorem. II. A study of basis set variation

1974 • 82 citations

HIGH RESOLUTION RAMAN SPECTROSCOPY OF GASES: VIII. ROTATIONAL SPECTRA OF ACETYLENE, DIACETYLENE, DIACETYLENE-d₂, AND DIMETHYLACETYLENE

1957 • 74 citations

Perturbation corrections to Koopmans' theorem. III. Extension to molecules containing Si, P, S, and Cl and comparison with other methods

1974 • 73 citations

Theoretical studies of molecular ions. Vertical ionization potentials of the nitrogen molecule

1974 • 64 citations

Correlation Energy Calculation for the 1Σg+ Ground State of the Nitrogen Molecule

1965 • 50 citations

The self-consistent determination of the ion and neutral molecule wavefunctions in a theory of electron affinities and ionization potentials

1974 • 50 citations

Calculation of singlet and triplet excitation energies, ionization potentials, and electron affinities of closed-shell systems by many-body Rayleigh-Schrödinger perturbation theory

1974 • 42 citations

On the vibrational structure in inner-shell ionization spectra by a many-body approach

1975 • 41 citations

On the controversial assignment of the ionization potentials of formaldehyde

1975 • 40 citations

On the ionization potentials of N2 by a Green’s function approach

1975 • 36 citations

The theoretical description of ionic states observed by high energy photoelectron spectroscopy

1973 • 28 citations

Use of the CNDO [couple neglect of differential overlap] method in spectroscopy. XI. Photoelectron spectra

1974 • 25 citations

Shakeup spectra and core ionization potentials for formaldehyde. The role of electron spin in shakeup

1977 • 24 citations

Correlation effects in the neutral and ionized ground states of acetylene

1973 • 16 citations

Variational Solutions to the Brillouin—Wigner Perturbation Differential Equations

1964 • 14 citations

CNDO—MO—SCF—CI study on photoelectron and electronic spectra of molecules: Some unsaturated hydrocarbons

1976 • 12 citations

Calculation of valence electron vertical ionization potentials using a limited Cl approach

1975 • 9 citations

Ionization potentials of CH4 and H2O computed using quasi-degenerate many body perturbation theory (QD-MBPT)

1977 • 8 citations

On an inconsistency connected with koopman's theorem

1973 • 6 citations