Density functional calculations for low-lying states of CO2

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

Molecular Spectra and Molecular Structure

1979 • 15,902 citations

Roothaan-Hartree-Fock atomic wavefunctions

1974 • 5,462 citations

Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

1976 • 3,562 citations

On the calculation of multiplet energies by the hartree-fock-slater method

1977 • 961 citations

On first-row diatomic molecules and local density models

1979 • 627 citations

Local-density theory of multiplet structure

1979 • 364 citations

Electronic Structure of CO and BF

1965 • 315 citations

Density Functional Calculations for Atoms, Molecules and Clusters

1980 • 226 citations

Electronic Structures and Spectra of Triatomic Oxide Molecules

1942 • 224 citations

Electron spin resonance and structure of the CO^-₂radical ion

1961 • 211 citations

THE LOWER EXCITED STATES OF SOME SIMPLE MOLECULES

1958 • 207 citations

Mechanism of chemiluminescent combination reactions involving oxygen atoms

1962 • 188 citations

Configuration-interaction study of atoms. I. Correlation energies of B, C, N, O, F, and Ne

1974 • 171 citations

Muffin-tin orbitals and the total energy of atomic clusters

1977 • 143 citations

SCF a b-i n i t i o ground state energy surfaces for CO2 and CO2−

1975 • 133 citations

Bonding in the first-row diatomic molecules within the local spin-density approximation

1982 • 122 citations

The carbon monoxide flame bands

1963 • 108 citations

Theoretical assignments of the low-lying electronic states of carbon dioxide

1973 • 104 citations

Theoretical study of molecular dipole moment functions. I. The X 1Σ+ state of CO

1977 • 101 citations

A b i n i t i o vertical spectra and linear bent correlation diagrams for the valence states of CO2 and its singly charged ions

1976 • 98 citations

Extensions of the LSD approximation in density functional calculations

1980 • 72 citations

Theoretical studies of atmospheric triatomic molecules. New a b i n i t i o results for the 1Πg–1Δu vertical state ordering in CO2a)

1979 • 62 citations

Equations of motion method: Inelastic electron scattering for helium and CO2 in the Born approximation

1974 • 59 citations

Force calculations in the density functional formalism

1981 • 58 citations

Theoretical investigation of the electron affinity of CO2

1981 • 45 citations

Theoretical studies of atmospheric triatomic molecules: Accurate SCF vertical spectrum for valence, mixed character, and Rydberg states of CO2

1977 • 42 citations

Energy differences using an accurate local density functional

1982 • 36 citations

Two-dimensional deuterium NMR of lipid membranes

1983 • 33 citations

Localized-muffin-tin-orbital basis for atomic-cluster calculations within the local-density formalism

1980 • 28 citations

THE DECOMPOSITION OF CARBON DIOXIDE BY Hg 6(³P₁) AND Hg 6(³P₀) ATOMS

1961 • 17 citations