Ab initio configuration interaction calculations of the hyperfine structure in small radicals

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

1971 • 9,621 citations

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

Wave functions of the hydrogen molecular ion

1953 • 744 citations

Size consistency in the dilute helium gas electronic structure

1977 • 596 citations

The Bakerian Lecture, The spectra and structures of free methyl and free methylene

1961 • 485 citations

Effective convergence to complete orbital bases and to the atomic Hartree–Fock limit through systematic sequences of Gaussian primitives

1979 • 477 citations

Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen

1971 • 356 citations

Eigenparameters for the 1sσg and 2pσu Orbitals of H2+

1965 • 213 citations

An approximation to frozen natural orbitals through the use of the Hartree–Fock exchange potential

1981 • 192 citations

ESR Spectrum and Structure of the Formyl Radical

1962 • 174 citations

Systematic approach to extended even-tempered orbital bases for atomic and molecular calculations

1979 • 164 citations

The rotational spectrum and hyperfine structure of the methylene radical CH2 studied by far-infrared laser magnetic resonance spectroscopy

1982 • 132 citations

Spectrum of H2O+

1973 • 119 citations

ESR Detection of the Cyanogen and Methylene Imino Free Radicals

1962 • 109 citations

B atoms, B2 and H2BO molecules: ESR and optical spectra at 4 °K

1976 • 107 citations

A theoretical study on the potential surfaces of the lower electronic states of HCO

1979 • 101 citations

A configuration interaction study of the spin dipole‐dipole parameters for formaldehyde and methylene

1973 • 97 citations

Hartree-fock values of energies, interaction constants, and atomic properties for the groundstates of the negative ions, neutral atoms, and first four positive ions from helium to krypton

1971 • 91 citations

Theoretical study of the properties of methyl radical

1983 • 90 citations

ESR Study of HĊO in Single Crystals of Formic Acid at 77°K

1969 • 88 citations

Geometries of the methoxy radical (X 2E and A 2A1 states) and the methoxide ion

1974 • 86 citations

Ab initio study of the structure, isomers and vertical electronic spectrum of the formyl radical HCO

1976 • 74 citations

The equilibrium geometry, potential function, and rotation-vibration energies of CH2 in the X̃ 3B1 ground state

1982 • 71 citations

Analysis of the LMR spectra of methoxy, CH3O

1980 • 70 citations

ESR investigations of H2O+, HDO+, D2O+, and H2 17O+ isolated in neon matrices at 4 K

1983 • 68 citations

A perturbation calculation of properties of the 1 s σ and ­2 p σ states of HeH ²⁺

1956 • 68 citations

Theory of the Hyperfine Splittings of Pi-Electron Free Radicals. II. Nonempirical Calculations of Methyl Radical (Planar)

1970 • 66 citations

Theoretical characterization of the potential energy surface of the ground state of the HCO system

1980 • 63 citations

The Rayleigh—Schrödinger BK method applied to the lower electronic states of pyrrole

1983 • 56 citations

An Ab Initio calculation of the spin dipole‐dipole parameters for methylene

1973 • 55 citations

A b i n i t i o calculation of spin densities in hydrocarbon radicals

1979 • 55 citations

The electronic structure of the formyl radical HCO

1979 • 54 citations

ESR investigation of matrix isolated B 16O and B 17O radicals: Comparison of nuclear hyperfine structure with a b i n i t i o calculations

1982 • 50 citations

The hyperfine structure of the hydrogen molecular ion

1960 • 49 citations

Hyperfine Interaction and Quadrupole Coupling Constant in the Hydrogen Molecule Ion

1959 • 43 citations

Calculation of zero field splitting parameters for trimethylenemethane

1981 • 40 citations

The importance of amino radicals (R2N) as reaction intermediates

1973 • 39 citations

Laser magnetic resonance spectrum of HCO on the D2O 108 μ laser line

1976 • 32 citations

Nonempirical Calculations of the Isotropic Hyperfine Splitting Constants of 13C, 14N, and 17O in Simple Radicals

1967 • 30 citations

The generation and ESR investigation of the BeF radical in rare gas matrices

1980 • 28 citations

Calculation of the Hyperfine Splittings of CH. Cusp Constraint of a Wavefunction

1971 • 28 citations

ESR matrix isolation investigation of the aluminum hydride radical cation−AlH+

1979 • 28 citations

Structure and properties of H2CN, H2CC−, H2BO and H2CO+

1980 • 24 citations

A microwave determination of some molecular parameters for HCO

1977 • 24 citations

Comment on ab initio calculation of spin densities in hydrocarbon radicals

1983 • 23 citations

Electron spin resonance and bond structure of H₂CN

1973 • 23 citations

Cations of aldehydes and ketones: an ESR study

1982 • 22 citations

Influence of spin contamination and basis set on electrostatic potential and Hfs coupling constants of organic radicals

1976 • 16 citations

Monosubstituted Derivatives of (L–L)Fe₂(CO)₆ (L–L = fluorocarbon bridged ligand)

1975 • 11 citations