A Series of Electronic Spectral Calculations Using Nonempirical CL Techniques

Molecular Spectra and Molecular Structure

1979 • 15,902 citations

A Semi-Empirical Theory of the Electronic Spectra and Electronic Structure of Complex Unsaturated Molecules. II

1953 • 1,620 citations

Individualized configuration selection in CI calculations with subsequent energy extrapolation

1974 • 1,246 citations

The Spectrum of Molecular Oxygen

1972 • 949 citations

The molecular orbital theory of conjugated systems

1967 • 750 citations

The molecular orbital theory of conjugated systems

1966 • 605 citations

Ultraviolet spectra and excited states of ethylene and its alkyl derivatives

1969 • 476 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

Far Ultraviolet Absorption Spectra of Ethylene and Ethylene-d4

1955 • 244 citations

Molecular geometry and the Mulliken-Walsh molecular orbital model. Ab initio study

1974 • 230 citations

The electronic structure of atoms and molecules : a survey of rigorous quantum mechanical results

1972 • 224 citations

Intensity of the Symmetry-Forbidden Electronic Absorption Band of Formaldehyde

1957 • 169 citations

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

1974 • 163 citations

Ab Initio Calculations on 62 Low-Lying States of the O2 Molecule

1968 • 142 citations

Combined SCF and CI Method for the Calculation of Electronically Excited States of Molecules: Potential Curves for the Low-Lying States of Formaldehyde

1970 • 136 citations

Ab Initio Potential Curve for the X 3Σg− State of O2

1971 • 130 citations

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

1971 • 120 citations

Photoionization and Absorption Spectrum of Formaldehyde in the Vacuum Ultraviolet

1971 • 120 citations

Electronic Structure of C2

1966 • 116 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

ab initio Study on the Stability and Geometry of Cyclobutadiene

1968 • 105 citations

Calculation of the electronic spectrum of formaldehyde

1971 • 101 citations

Ab Initio SCF MO and CI Studies of the Electronic States of Butadiene

1968 • 97 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

Ab initio calculations on the electronic spectrum of ethane

1975 • 89 citations

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

1972 • 88 citations

Electronic Structure of the B2 Molecule

1967 • 79 citations

Equations of motion method: Excitation energies and intensities in formaldehyde

1974 • 78 citations

Curve Crossing of the B Σu−3 and Π u3 States of O2 and Its Relation to Predissociation in the Schumann—Runge Bands

1971 • 76 citations

Theoretical study of the vertical electronic spectrum of O2: Mixing of valence and Rydberg states

1975 • 76 citations

Interpretation of Open-Shell SCF Calculations on the T and V States of Ethylene

1970 • 72 citations

The absorption spectra of conjugated dienes in the vacuum ultra-violet (1)

1940 • 72 citations

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

1972 • 72 citations

AB initio SCF and CI calculations of linear and bent acetylene

1970 • 72 citations

Non-empirical SCF and Cl Study of the ground and excited states of thioformaldehyde

1974 • 71 citations

AB initio calculation of vertical transition energies of the C2H2 molecule

1974 • 65 citations

Rydberg States of Diatomic and Polyatomic Molecules Using Model Potentials

1971 • 62 citations

Mixed V states

1974 • 62 citations

Valence Excited States of NH and CH and Theoretical Transition Probabilities

1968 • 61 citations

Theoretical Study of the BeH Molecule

1968 • 61 citations

Remarks on the Description of Excited Electronic States by Configuration Interaction Theory and a Study of the (π → π*1) State of H2CO

1972 • 59 citations

Configuration Interaction Studies of NO and NO+ with Comparisons to Photoelectron Spectra

1972 • 57 citations

Theoretical Electronic Transition Probabilities in Diatomic Molecules. I. Hydrides

1971 • 56 citations

Natural Orbital Valence Shell CI Studies of Diatomic Molecules. II. Potential Energy Curves and Spectra of Boron Carbide

1970 • 56 citations

Variational Calculation of Ethylene

1962 • 56 citations

Theoretical Study of the MgH Molecule

1970 • 55 citations

Non-empirical calculations on the rydberg states of ethylene

1974 • 53 citations

Improved Molecular Orbitals (Computations on H2)

1958 • 52 citations

Comparison of various CI treatments for the description of potential curves for the lowest three states of O2

1972 • 52 citations

Natural-Orbital Valence-Shell CI Studies of Diatomic Molecules. I. Potential-Energy Curves and Spectra of Imidogen

1970 • 50 citations

Ab initio SCF and CI calculations on the barrier to internal rotation of 1,3-butadiene

1972 • 48 citations

A valence state description of the ethylene V state by configuration interaction theory

1972 • 42 citations

Theoretical Electronic Transition Probabilities in Diatomic Molecules. III BeH and MgH (A 2Π–X 2Σ+) Systems

1971 • 42 citations

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

1973 • 42 citations

Diffuse Orbitals in Lower States of the Oxygen Molecule

1971 • 36 citations

A system of HNO in the far ultra-violet and measurement of its oscillator strength

1971 • 30 citations

Theoretical Electronic Transition Probabilities in Diatomic Molecules II. 13-Electron Sequence

1971 • 28 citations

The 1A1 π→π* state of formaldehyde

1974 • 27 citations

Origin of the V←N Transition of Liquid Ethylene

1971 • 27 citations

Low-lying valence states of the PO molecule according to configuration-interaction calculations

1973 • 24 citations

Simplified non-empirical excited state calculations

1972 • 22 citations

Simplified non-empirical excited states calculations

1973 • 20 citations