Relativistic effects in a b i n i t i o effective core potential studies of heavy metal compounds. Application to HgCl2, AuCl, and PtH

Quantum Mechanics

1961 • 16,366 citations

Atomic energy levels

1965 • 5,224 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Quantum Mechanics of One- and Two-Electron Systems

1957 • 4,746 citations

A multiconfiguration relativistic DIRAC-FOCK program

1975 • 1,512 citations

Relativistic Dirac-Fock expectation values for atoms with Z = 1 to Z = 120

1973 • 1,358 citations

Approximate relativistic corrections to atomic radial wave functions*

1976 • 973 citations

Relativistic calculation of atomic structures

1970 • 819 citations

A multi-configuration Hartree-Fock program with improved stability

1972 • 542 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

Atomic and molecular calculations with the model potential method. I

1974 • 339 citations

Non-empirical pseudopotentials for molecular calculations

1977 • 334 citations

Relativistic self-consistent fields

1961 • 241 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

Ab initioeffective potentials for use in molecular quantum mechanics

1974 • 183 citations

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

1976 • 176 citations

Fe and Ni AB initio effective potentials for use in molecular calculations

1974 • 149 citations

A b i n i t i o effective core potentials including relativistic effects. II. Potential energy curves for Xe2, Xe+2, and Xe*2

1978 • 146 citations

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

1978 • 146 citations

Ab Initio Effective Potentials for Use in Molecular Calculations

1972 • 145 citations

The interaction of atomic hydrogen with Ni, Pd, and Pt clusters

1977 • 131 citations

Breit interaction in multi-configuration relativistic atomic calculations

1976 • 129 citations

A molecular complex model for the chemisorption of hydrogen on a nickel surface

1976 • 127 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 effects in outer shells of heavy atoms

1975 • 101 citations

Pseudo-potential approach including relativistic effects

1978 • 79 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 general program to calculate angular momentum coefficients in relativistic atomic structure

1973 • 69 citations

The Spectroscopy of Diatomic Transition Element Molecules

1967 • 67 citations

Dirac—Fock one-centre calculations. The molecules BH, AlH, GaH, InH and TlH

1976 • 66 citations

On pseudopotential and effective-potential SCF theory and its application to compounds of heavy elements

1975 • 60 citations

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

1978 • 60 citations

Use of Ab Initio G1 Effective Potentials for Calculations of Molecular Excited States

1972 • 59 citations

A direct test of the validity of the use of pseudopotentials in molecules

1968 • 56 citations

Atomic coreless Hartree–Fock pseudopotentials for atoms K through Zn

1978 • 52 citations

Application of effective potentials to relativistic hartree—fock calculations

1978 • 52 citations

A modified pseudopotential approach to the heavy-atomic molecular systems: Application to the X 2Σ1/2+, A 2Π1/2, and the A 2Π3/2 states of the HgH molecule

1976 • 50 citations

Hyperfine interaction and chemical bonding in the PdH molecule

1971 • 49 citations

Pseudopotential study of some prominent band systems of the spectra of the I2 molecule

1978 • 45 citations

Valence and core electron energies in alkyl cadmium compounds fromabinitiocalculations and photoelectron spectra: Electric field gradients in gas phase Cd compounds

1977 • 43 citations

Potential energy curves for NiH and NiH₂

1977 • 34 citations

Accuracy and limitations of the pseudopotential method

1977 • 30 citations

Valence electron studies with Gaussian-based model potentials and Gaussian basis functions. IV. Application to molecular systems containing first row atoms

1975 • 29 citations

Effective core potentials for the cadmium and mercury atoms

1978 • 19 citations

Rotational Analysis of theA²Δ_5/2-X²Δ_5/2andB²Δ_5/2-X²Δ_5/2Band Sub-Systems of PtD

1974 • 17 citations

Ab-initio and pseudo-potential calculations on some first, second and third row molecules. A comparative study

1978 • 15 citations

Pseudo-potential calculations on O, S, Ni, H2S and H2O. Applications of a comparatively simple parameter fitting scheme

1978 • 9 citations