Density-Functional Calculations for Ozone: Striking Results for an Important Molecule

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

1982 • 2,849 citations

Calculated Electronic Properties of Metals

1978 • 2,787 citations

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities

1983 • 2,314 citations

Density-Functional Theory of the Energy Gap

1983 • 1,770 citations

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

1977 • 961 citations

Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge

1982 • 894 citations

Microscopic Theory of the Phase Transformation and Lattice Dynamics of Si

1980 • 504 citations

Interaction between Closed-Shell Systems and Metal Surfaces

1981 • 291 citations

Coriolis interaction and anharmonic potential function of ozone from the microwave spectra in the excited vibrational states

1970 • 270 citations

Density-Functional Theory of Excitation Spectra of Semiconductors: Application to Si

1983 • 248 citations

Geometries and energies of the excited states of O3 from a b i n i t i o potential energy surfaces

1977 • 221 citations

Density functional theory and molecular bonding. I. First-row diatomic molecules

1977 • 150 citations

Interaction of helium with a metal surface

1983 • 129 citations

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

1982 • 122 citations

Configuration interaction calculations for the ground and excited states of ozone and its positive ion: Energy locations and transition probabilities

1978 • 91 citations

<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>v</mml:mi></mml:math>-Representability and Density Functional Theory

1983 • 82 citations

Theoretical investigation of the cyclic conformer of ozone

1974 • 76 citations

Extensions of the LSD approximation in density functional calculations

1980 • 72 citations

Observation of Excited States in Ozone near the Dissociation Limit

1975 • 70 citations

Theoretical studies of the ozone molecule. I. A b i n i t i o MCSCF/CI potential energy surfaces for the X 1A1 and a 2B2 states

1981 • 58 citations

An orthogonal orbital MCSCF plus CI treatment of molecular symmetry breaking. I. The lowest 3B2 and 3A2 states of CO2

1983 • 58 citations

Theoretical Evidence for a Stable form of Cyclic Ozone, and its Chemical Consequences

1973 • 56 citations

Energy separation between the open (C2v) and closed (D3h) forms of ozone

1977 • 48 citations

The cyclic ozone isomer

1979 • 47 citations

A b i n i t i o theoretical results on the stability of cyclic ozone

1977 • 43 citations

Energy differences using an accurate local density functional

1982 • 36 citations

Ab initio potential surface for ozone decomposition

1980 • 18 citations

Density functional calculations for low-lying states of CO2

1983 • 13 citations