Ab initio configuration interaction studies of the π-electron states of benzene

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Photophysics of aromatic molecules

1970 • 3,359 citations

Electronic spectra and electronic structure of polyatomic molecules

1966 • 1,481 citations

Molecular Photoelectron Spectroscopy

1972 • 1,241 citations

Theory of the Electronic Spectra and Structure of the Polyacenes and of Alternant Hydrocarbons

1956 • 1,052 citations

Perfluoro effect in photoelectron spectroscopy. II. Aromatic molecules

1972 • 499 citations

High-Resolution Study of Electron-Impact Spectra at Kinetic Energies between 33 and 100 eV and Scattering Angles to 16°

1968 • 466 citations

Rotational analysis of the 2600a absorption system of benzene

1966 • 403 citations

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

1969 • 296 citations

Molecular Orbital Calculations of the Lower Excited Electronic Levels of Benzene, Configuration Interaction Included

1950 • 246 citations

The iterative calculation of several of the lowest or highest eigenvalues and corresponding eigenvectors of very large symmetric matrices

1973 • 199 citations

ABSORPTION SPECTRA OF BENZENE AND BENZENE-d₆ IN THE VACUUM ULTRAVIOLET

1956 • 183 citations

The ESCA Spectra of Benzene and the Iso-electronic Series, Thiophene, Pyrrole and Furan

1971 • 182 citations

Low-Energy Electron-Impact Study of the First, Second, and Third Triplet States of Benzene

1969 • 176 citations

Threshold Electron Impact Excitation of Atoms and Molecules: Detection of Triplet and Temporary Negative Ion States

1968 • 168 citations

Optical absorption of benzene vapour for photon energies from 6 eV to 35 eV

1972 • 160 citations

Theory of Color of Organic Compounds

1937 • 153 citations

Jahn-Teller effect in the vibrational structure of the photoelectron spectrum of benzene

1970 • 145 citations

Vibrational structure of electronic transitions in conjugated molecules

1972 • 144 citations

Atomic Hyperfine Structure. II. First-Order Wave Functions for the Ground States of B,C,N,O, and F

1969 • 137 citations

Studies in Configuration Interaction. I. Matrix Elements between Spin-Coupled Functions

1966 • 134 citations

A new interpretation for the structure of the VN bands of ethylene

1971 • 120 citations

The theoretical description of the (ππ*) excited states of ethylene

1969 • 118 citations

The electronic structure of benzene

1970 • 113 citations

Combined SCF and CI Calculations for the Low-Lying Rydberg and Valence Excited States of Ethylene

1971 • 110 citations

Non-empirical calculations on the electronic spectrum of butadiene

1972 • 109 citations

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

1961 • 104 citations

Vacuum Ultraviolet Absorption Spectra of Cyclic Compounds. I. Cyclohexane, Cyclohexene, Cyclopentane, Cyclopentene and Benzene¹

1951 • 99 citations

Comparison of the molecular structure and spectra of benzene and borazine

1970 • 96 citations

Low-lying .pi.-electron states of trans-butadiene

1973 • 94 citations

Ab Initio SCF MO and CI Calculations on the Electronic Spectrum of Benzene

1968 • 93 citations

Photoionization resonance spectra I. nitric oxide and benzene

1969 • 91 citations

Vibrational analysis of the electronic spectrum of ethylene based onab initio SCF-CI calculations

1972 • 88 citations

A Study of the Energy Levels in Benzene and Some Fluorobenzenes by Photoelectron Spectroscopy

1967 • 84 citations

Self-consistent-field studies of the electronic structures of cyclopropane and benzene

1971 • 81 citations

Photoelectron spectroscopy in chemistry

1971 • 80 citations

A modification of INDO for interpretation of photoelectron spectra

1972 • 78 citations

Interaction of the Vibrational and Electronic Motions in Some Simple Conjugated Hydrocarbons

1961 • 77 citations

Multiconfiguration wavefuntions for the lowest (ππ*) excited states of ethylene

1972 • 72 citations

Preliminary Results of a Self-Consistent-Field Study of the Benzene Molecule

1965 • 70 citations

Angular distribution of the photoelectron spectrum for benzene

1971 • 70 citations

Properties of the benzene molecule near the Hartree-Fock limit

1973 • 67 citations

Studies on Chemical Structure and Reactivity

1967 • 62 citations

The effect of the choice of parameters on the order of energy levels of benzene calculated in the π-electron approximation by the configuration interaction method including double- and triple-excited configurations

1964 • 61 citations

Benzene and Its Ionized States

1967 • 59 citations

Exact Solution of the One-Band π-Electron Theory of Benzene

1970 • 52 citations

Complete configuration interaction calculation of singlet energy levels of benzene in ?-electron approximation

1965 • 51 citations

First allowed triplet-triplet transition in benzene

1969 • 51 citations

Absorption spectrum of triplet benzene

1966 • 50 citations

The interpretation of photoelectron spectra — especially those of benzene and water

1968 • 49 citations

Rydberg States of Benzene in Rare-Gas Matrices

1969 • 48 citations

Gas phase absorption spectra and decay of triplet benzene, benzene-d6, and toluene

1970 • 45 citations

Pi Electronic Structure of the Benzene Molecule

1963 • 44 citations

The photoelectron spectra of benzene. Hexafluorobenzene and pyridine

1967 • 42 citations

Large-scale configuration interaction calculations on the π-electron states of benzene

1973 • 42 citations

Circular dichroism of an optically active benzene chromophore-1-methylindan

1973 • 41 citations

The effect of oxygen on the 3400-Å singlet-triplet absorption of benzene

1965 • 40 citations

Photoionization studies by total ionization measurements. I. Benzene and its monohalogeno derivatives

1968 • 40 citations

Rydberg Spectrum of Benzene

1956 • 36 citations

Giant pulse laser photolysis of benzene and mesitylene

1969 • 35 citations

Excited Electronic States of Benzene and Naphthalene

1968 • 33 citations

Rydberg states in fluorinated benzenes; hexa-, penta-, and monofluorobenzene

1971 • 32 citations

Full configuration interaction for the π-electronic model of benzene. II. Correlation energy and low lying singlet excitation energies

1971 • 31 citations

Polar structures in the theory of conjugated molecules I. Identification of the ethylene π-electron states

1950 • 29 citations

Assignment of two electronic states of benzene

1969 • 29 citations

Energy levels of benzene and fluorobenzene ions by photoelectron spectroscopy

1968 • 26 citations

Probable location of a 1E2g state of the benzene molecule

1973 • 25 citations

The electronic spectrum of benzene

1973 • 24 citations

Ab initio valence bond calculation of benzene

1973 • 23 citations

The vacuum-ultraviolet spectrum of fluorobenzene

1971 • 22 citations

The electronic states of C6H+6

1969 • 19 citations

Photoelectron spectra of fluorinated benzenes

1967 • 18 citations

The 1E−2g ← 1A−1g transition in benzene

1973 • 18 citations

Covalent and ionic character in ground and excited states of benzene

1967 • 18 citations

Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der <scp>SCF</scp><scp>MO</scp><scp>LC</scp>(<scp>LCGO</scp>) Methode. II. Das Benzol (C₆H₆)

1967 • 14 citations

The construction of symmetry-adapted functions in configuration interaction calculations for molecules with one principal axis of symmetry

2009 • 13 citations

Reply to the paper “The interpretation of photoelectron spectra, especially those of benzene and water” by A. D. Baker, C. R. Brundle and D. W. Turner

1969 • 11 citations

Ab Initio AMO Calculation of the Lowest Singlet–Triplet Separation in Benzene

1970 • 9 citations

On the position of electronic states of the C6H6 and C6H5F+ ions

1967 • 9 citations

Energy Distribution of Electrons in Photoionization of Aromatic Amines in the Gaseous Phase

1961 • 7 citations

Triplet—triplet absorption of benzene and some methylated derivatives

1973 • 5 citations

Triplet-triplet absorption in benzene

1970 • 4 citations

Effect of semi‐empirical parameters on the triplet energy levels and triplet–triplet transition in benzene

1971 • 4 citations