LCAO–MO–SCF calculation of the metal–oxygen bonding in the M2O2 series: M = Li, Na, and K

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

1970 • 4,990 citations

Mathematical Methods for Digital Computers

1961 • 962 citations

Tables of Atomic Functions

1965 • 551 citations

Gaussian basis sets for the first and second row atoms

1970 • 497 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

Non-empirical pseudopotentials for molecular calculations

1977 • 334 citations

Gaussian basis sets for molecular wavefunctions containing third-row atoms

1971 • 258 citations

Infrared Spectra and the Structures and Thermodynamics of Gaseous LiO, Li2O, and Li2O2

1963 • 166 citations

Thermochemical properties of gaseous Li3O and Li2O2

1979 • 162 citations

Infrared Spectrum, Structure, Vibrational Potential Function, and Bonding in the Lithium Superoxide Molecule LiO2

1969 • 159 citations

Matrix Reactions of K and Rb Atoms with Oxygen Molecules

1971 • 118 citations

Alkali Polarizabilities by the Atomic Beam Electrostatic Deflection Method

1963 • 112 citations

Infrared spectra and bonding in the sodium superoxide and sodium peroxide molecules

1969 • 104 citations

Raman Spectra of the Products of Na and K Atom Argon Matrix Reactions with O2 Molecules

1972 • 92 citations

Matrix reactions of cesium atoms with oxygen molecules. Infrared spectrum and vibrational analysis of cesium superoxide (Cs+O2-). Infrared observation of cesium peroxide (Cs+O22-Cs+) and cesium disuperoxide (Cs+O4-). Theoretical structure of alkali metal oxides (M+O4-)

1973 • 90 citations

Raman and Infrared Spectra of LiO2 in Oxygen Matrices

1972 • 88 citations

Molecular Structure and Vibrational Spectra of Alkali Halide Dimers

1958 • 87 citations

Argon matrix Raman spectrum of LiO2. Bonding in the M+O2− molecules and the ionic model

1973 • 84 citations

Band strengths for electric dipole transitions from ab initio computation: Lio (X 2Π −X 2Π), (A 2Σ+−A 2Σ+), (X 2Π − A 2Σ+); AlO (X 2Σ+−X 2Σ+), (A 2Π −A 2Π), (X 2Σ+−A 2Π), (B 2Σ+−B 2Σ+), (X 2Σ+−B 2Σ+)

1973 • 84 citations

ESR spectra of matrix isolated CsO and RbO molecules: 2Σ ground states and inner shell bonding

1974 • 76 citations

ESR of matrix isolated alkali superoxides

1974 • 64 citations

Accurate Potential Curves and Properties for the X 2π and A 2Σ+ States of LiO

1972 • 64 citations

Semiempirical potential surfaces and dynamical considerations for collisions between alkali metals and molecular oxygen: Li+O2 and Na+O2

1978 • 62 citations

The electronic ground states of alkali monoxides

1975 • 55 citations

The [p-π^*]σ and [s-π^*]σ Bonds. FNO and O₂F₂

1966 • 55 citations

ESR spectra and structures of NaSO2 and NaO2

1973 • 52 citations

Theoretical calculation of the structure and spectra of lithium oxides

1977 • 49 citations

Thermochemical and Theoretical Investigations of the Sodium-Oxygen System. II. Properties of NaO and Its Ions from Hartree-Fock Molecular Orbital Studies

1972 • 48 citations

A b i n i t i o geometry and vibrational frequencies for lithium peroxide

1977 • 39 citations

Low-Frequency Region of the Infrared Spectrum of Matrix Isolated Vapors from Li2O(s)

1966 • 39 citations

Raman spectra of the products of rubidium and cesium atom argon matrix reactions with oxygen molecules

1973 • 36 citations

Matrix infrared spectrum and bonding in the lithium superoxide molecule, LiO2

1968 • 34 citations

Geometry of the LiO2 radical

1973 • 34 citations

Electron-gas model for open shell–closed shell interactions. II. Application to the alkali monoxides

1977 • 20 citations

Matrix Raman spectroscopy; The lithium atom-oxygen molecule cocondensation reaction

1972 • 20 citations

Angular dependence of Gaussian‐Lobe orbitals. II. Set of axial Gaussian‐Lobe orbitals

1978 • 17 citations

An ab initio molecular orbital study of Li2O2 and LiO2H

1972 • 10 citations

Mixed basis scheme for the rapid computation of molecular electronic energy in the SCF-LCAO-(STO [Slater-type orbitals])-MO formalism, and its application to the lithium superoxide molecule

1972 • 8 citations

A b i n i t i o molecular orbital study of the catalytic exchange reaction between hydrogen and sodium amide

1979 • 3 citations