The electronic structure of molecules by a many-body approach

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

1955 • 10,259 citations

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

1934 • 6,923 citations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 citations

An intermediate neglect of differential overlap technique for spectroscopy: Pyrrole and the azines

1973 • 1,954 citations

Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO method

1975 • 1,642 citations

Canonical Configurational Interaction Procedure

1960 • 1,309 citations

The Radiation Theories of Tomonaga, Schwinger, and Feynman

1949 • 1,301 citations

Use of the CNDO Method in Spectroscopy. I. Benzene, Pyridine, and the Diazines

1968 • 1,273 citations

Direct calculation of ionization energies

1973 • 540 citations

Approximate Self-Consistent Molecular Orbital Theory. IV. Calculations on Molecules Including the Elements Sodium through Chlorine

1967 • 515 citations

Gaussian basis set for molecular wavefunctions containing second-row atoms

1968 • 482 citations

Electronic Energies and Electronic Structures of the Fluoromethanes

1970 • 405 citations

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

1973 • 321 citations

Photoelectron Spectra of Molecules. I. Ionization Potentials of Some Organic Molecules and Their Interpretation

1969 • 296 citations

One-Electron Properties of Near-Hartree–Fock Wavefunctions. I. Water

1968 • 291 citations

Theory of electron affinities of small molecules

1973 • 285 citations

Extended Hückel Theory. II. σ Orbitals in the Azines

1964 • 216 citations

Photoelectron Spectra of Azabenzenes and Azanaphthalenes: I. Pyridine, diazines, s‐triazine and s‐tetrazine

1972 • 194 citations

Atomic and molecular electronic spectra and properties from the electron propagator

1974 • 187 citations

Improved calculations of ionization potentials of closed-shell molecules

1973 • 177 citations

On the breakdown of the Koopmans' theorem for nitrogen

1973 • 166 citations

On the use of overllapping spheres in the SCF Xα scattered-wave method

1973 • 152 citations

Applications of photoelectron spectroscopy. 41. Photoelectron spectra of phosphabenzene, arsabenzene, and stibabenzene

1973 • 148 citations

Study of the Electronic Structure of Molecules. IV. All-Electron SCF Wavefunction for the Ground State of Pyridine

1967 • 146 citations

Photoelektron‐Spektren von Cycloalkenen und Cycloalkadienen. Vorläufige Mitteilung

1970 • 138 citations

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

1974 • 126 citations

Measurement of the Quadrupole Coupling Constant and Asymmetry Parameter of the Ring Deuterons in Several Deuterated Benzene Derivatives

1972 • 123 citations

Application of Many-Body Green's Functions to the Scattering and Bound-State Properties of Helium

1973 • 123 citations

Calculation of the vertical ionization potentials of formaldehyde by means of perturbation theory

1971 • 115 citations

The electronic structure of molecules by a many-body approach

1975 • 113 citations

Optimized transformation of four center integrals

1974 • 110 citations

The Sulfur K and L and Fluorine K X-Ray Emission and Absorption Spectra of Gaseous SF6

1972 • 110 citations

Calculation of molecular ESCA spectra by the multiple-scattering-Xα method

1973 • 110 citations

Electron propagator calculations of the photoelectron spectrum for open shell molecules with applications to the oxygen molecule

1975 • 107 citations

Valence-shell calculations on polyatomic molecules. I. Complete neglect of differential overlap self consistent field calculations on nitrogen and oxygen heterocyclics

1967 • 107 citations

CNDO CI calculations on second-row molecules

1974 • 106 citations

Photoelectron spectroscopy of simple amides and carboxylic acids

1969 • 106 citations

Total Energy in the Multiple Scattering Formalism: Application to the Water Molecule

1972 • 104 citations

Ionization Potentials of Benzene, Hexadeuterobenzene, and Pyridine from Their Observed Rydberg Series in the Region 600–2000 A

1961 • 104 citations

Photoelectron Spectra of Azabenzenes and Azanaphthalenes: III. The orbital sequence in methyl‐ and trimethylsilyl‐substituted pyridines

1972 • 102 citations

Photoelectron Spektra of Azabenzenes and Azanaphthalenes: II. A Reinvestigation of Azanaphthalenes by High‐Resolution Photoelectron Spectroscopy

1972 • 98 citations

Application of Green's functions to excitations accompanying photoionization in atoms and molecules

1974 • 95 citations

Semi-empirical Parameters in pi-Electron Systems. III. Heteroatomic Molecules Containing Nitrogen.

1968 • 94 citations

Theoretical Study of SO2 Molecular Properties

1970 • 90 citations

Molecular Orbitals for Organic Systems Parametrized from ACF Model Calculations¹

1966 • 89 citations

Structure of Cyclopentadiene

1965 • 88 citations

Molecular Zeeman effect of cyclopentadiene and isoprene and comparison of the magnetic susceptibility anisotropies

1970 • 86 citations

Photoelectron Spectra of Molecules. II. The Ionization Potentials of Azabenzenes and Azanaphthalenes

1969 • 83 citations

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

1974 • 82 citations

Calculation of the ionization energies of the sulphur hexafluoride molecule by the multiple scattering method

1971 • 80 citations

Rydberg series in small molecules

1972 • 78 citations

The electronic structure of pyridine

1969 • 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

XIV. Photoelectron, uv, mass and electron impact spectra of s-triazine

1972 • 66 citations

Rydberg series in small molecules

1971 • 65 citations

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

1974 • 64 citations

Theoretical studies of molecular ions. The ionization potential and electron affinity of BH

1975 • 59 citations

Application of many-body rayleigh-schrödinger perturbation theory to calculation of ionization potentials and electron affinities

1973 • 58 citations

SCF-X.alpha. scattered wave studies on bonding and ionization potentials. I. Hexafluorides of group VI elements

1974 • 57 citations

Molecular g Values, Magnetic Susceptibility Anisotropies, Second Moments of the Electronic Charge Distribution, and Molecular Quadrupole Moments in Pyridine

1970 • 55 citations

A theoretical photoelectron spectrum of cyanogen by a Green-function method

1975 • 54 citations

Lowest Ionization Potentials of Some Nitrogen Heterocyclics

1968 • 54 citations

The electronic structure of molecules by a many-body approach

1975 • 54 citations

Theoretical studies of molecular ions. Vertical ionization potentials of hydrogen fluoride

1974 • 51 citations

π-Ionisationspotentiale von Alkylfulvenen, oder die Grenzen des Koopmans-Theorems

1973 • 51 citations

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

1974 • 50 citations

Direct calculation of ionization potentials of atoms and molecules: application to Ne

1974 • 49 citations

Molecular structure of phosphabenzene: Analysis combining electron diffraction and microwave data

1974 • 48 citations

A Molecular orbital description for sulfur compounds of valences 2, 4 and 6

1974 • 48 citations

Theoretical studies of molecular ions: BeH−

1975 • 47 citations

Theoretical studies of molecular ions. Vertical detachment energy of OH−

1974 • 46 citations

SCF Studies of Pyridine and Pyrazine

1968 • 44 citations

Study of the Electronic Structure of Molecules. VIII. All-Electron SCF Wavefunctions for Pyridine Positive Ion, 2A2

1967 • 44 citations

Wechselwirkung der einsamen Elektronenpaare in Pyridazin, Pyrimidin und Pyrazin

1970 • 42 citations

Lone Pair Interaction in Pyridazine, Pyrimidine, and Pyrazine

1970 • 42 citations

Localized Bonds in SCF Wavefunctions for Polyatomic Molecules. IV. Ethylene, Butadiene, and Benzene

1971 • 42 citations

On the controversial assignment of the ionization potentials of formaldehyde

1975 • 40 citations

Electronic properties of the SF6 molecule: Ab-initio calculation for the ground state

1971 • 39 citations

THE IONIZATION POTENTIALS OF MONOSUBSTITUTED PYRIDINES BY ELECTRON IMPACT

1963 • 38 citations

π‐Ionization Potentials of Alkylfulvenes, or the Limitations of Koopmans' Theorem

1973 • 37 citations

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

1975 • 36 citations

Comments on “Lowest Ionization Potentials of Some Nitrogen Heterocyclics”

1969 • 35 citations

The vertical ionization potentials of hypofluorous acid as calculated by perturbation corrections to koopmans' theorem

1974 • 34 citations

Ionization Potentials of Some Organic Molecules. III. Aromatic and Conjugated Compounds

1956 • 34 citations

On the Value of the Electric Quadrupole Moment of the Deuteron

1966 • 32 citations

Ionization Potentials of Some Organic Molecules. V. Heterocyclic Compounds Containing Nitrogen

1957 • 31 citations

Microwave Spectrum and Dipole Moment of Cyclopentadiene

1956 • 29 citations

Electronic structure of FeCl4 anions in the Hartree-Fock-Slater model

1974 • 28 citations

Ab initio calculations on large molecules using molecular fragments. Characterization of nitrogen-containing molecules

1972 • 25 citations

Nitrogen nuclear quadrupole coupling constants in heterocyclic molecules from ab initio molecular-orbital wavefunctions

1969 • 24 citations

Photoelektron-spektroskopische Bestimmung des n-Ionisationspotentials von 2-Trimethylsilylpyridin

1969 • 23 citations

Determination of the n-Ionization Potential of 2-Trimethylsilylpyridine by Photoelectron Spectroscopy

1969 • 22 citations

Cyclopentadiene and fulvene, studied by photoelectron spectroscopy and a spindo calculation

1972 • 20 citations

Determination of ionization potentials from photoelectron spectra

1973 • 20 citations

Calculations of potential barriers using the SCF Xα SW method NH3 and H2O2

1973 • 19 citations

Ionization Potentials of Xylenes and Picolines

1956 • 19 citations

Abinitioand MZDO wave functions for SF₆

1970 • 16 citations

Photoionization studies by total ionization measurements and photoelectron spectra

1969 • 16 citations

Localized molecular orbitals for aromatic molecules

1974 • 16 citations

Computational study of vertical ionization potentials using the ΔINDO + FOCI method

1974 • 16 citations

Effects of outer-shell orbitals on the hartree-fock energies

1974 • 14 citations

Electronic structure of tetrahedral and octahedral fluorides of nontransition elements

1970 • 6 citations