A b i n i t i o studies of the electronic structrue of UF6, UF6+, and UF−6 using relativistic effective core potentials

Atomic energy levels

1965 • 5,224 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Approximate relativistic corrections to atomic radial wave functions*

1976 • 973 citations

Triplet-Singlet Transitions in Organic Molecules. Lifetime Measurements of the Triplet State

1949 • 764 citations

The Properties of the Thirty-Two Point Groups

1963 • 764 citations

Excited States of H2O using improved virtual orbitals

1969 • 599 citations

General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation

1973 • 506 citations

A b i n i t i o effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons

1976 • 451 citations

A “Level–Shifting” method for converging closed shell Hartree–Fock wave functions

1973 • 355 citations

Localized and Delocalized 1s Hole States of the O 2 + Molecular Ion

1972 • 328 citations

Theory of spin-orbit coupling in atoms I. Derivation of the spin-orbit coupling constant

1962 • 294 citations

A b i n i t i o effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atoms

1977 • 239 citations

Dirac-Fock one-centre calculations. The molecules CuH, AgH and AuH including p-type symmetry functions

1976 • 176 citations

A b i n i t i o studies of AuH, AuCl, HgH and HgCl2 using relativistic effective core potentials

1978 • 146 citations

Valence Electron Spectra of Benzene and the Hexafluorides of Sulphur, Molybdenum, Tungsten and Uranium. An Application of Multichannel Detector Technique to UV-Valence Electron Spectroscopy

1976 • 140 citations

Relativistic effects in a b i n i t i o effective core potentials for molecular calculations. Applications to the uranium atom

1978 • 120 citations

Relativistic energy levels and bonding in actinide hexaflourides

1976 • 112 citations

Relativistic and non-relativistic Hartree-Fock one-centre expansion calculations for the series CH4 to PbH4 within the spherical approximation

1974 • 111 citations

On the formation of positive and negative ions in gaseous UF6

1977 • 84 citations

Analysis of the Absorption Spectrum of Cesium Uranium (V) Hexafluoride

1965 • 84 citations

A b i n i t i o effective core potentials for molecular calculations. II. All-electron comparisons and modifications of the procedure

1978 • 79 citations

A b i n i t i o effective core potentials including relativistic effects. IV. Potential energy curves for the ground and several excited states of Au2

1979 • 75 citations

Studies on the Failure of the First Born Approximation in Electron Diffraction. I. Uranium Hexafluoride.

1965 • 70 citations

A b i n i t i o effective core potentials including relativistic effects. III. Ground state Au2 calculations

1979 • 69 citations

The calculation of spin-orbit splitting and g tensors for small molecules and radicals

1973 • 67 citations

Electronic and vibronic states of uranium hexafluoride in the gas and in the solid phase at very low temperatures

1976 • 65 citations

The electronic structure of pyrazine. Configuration interaction calculations using an extended basis

1976 • 62 citations

Relativistic and nonrelativistic effective core potentials for xenon. Applications to XeF, Xe2, and Xe2+

1978 • 60 citations

The Absorption Spectrum of UF₆, from 2000 to 4200 Å

1975 • 57 citations

Excited states and positive ions of sulfur hexafluoride

1977 • 50 citations

Theoretical calculations of the electronic structure and optical transitions of UF6 and UF5

1976 • 42 citations

The calculated electronic structure of uranium hexafluoride

1976 • 41 citations

Assignments in the electronic spectrum of UF6

1976 • 41 citations

A note on the electronic structure of UF6

1978 • 27 citations

Photoabsorption spectrum of UF6 by electron impact

1976 • 18 citations

Electron-impact excitation of UF6 at an electron energy of 20 eV in the energy-loss range of 0–10 eV

1976 • 11 citations