Density functional theory and molecular bonding. I. First-row diatomic molecules
- 1 November 1977
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 67 (9) , 3970-3979
- https://doi.org/10.1063/1.435414
Abstract
No abstract availableKeywords
This publication has 29 references indexed in Scilit:
- Cluster calculations using muffin-tin orbitalsJournal of Physics C: Solid State Physics, 1976
- Band model for magnetism of transition metals in the spin-density-functional formalismJournal of Physics F: Metal Physics, 1976
- The spin‐density‐functional formalism for quantum mechanical calculations: Test on diatomic molecules with an efficient numerical methodInternational Journal of Quantum Chemistry, 1976
- Linear methods in band theoryPhysical Review B, 1975
- Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular IonsThe Journal of Chemical Physics, 1966
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Electronic Structure of CO and BFThe Journal of Chemical Physics, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964
- The A'^{3}Σ_{g} - Χ'^{3}Π_{u} Band System of the C_{2} Molecule.The Astrophysical Journal, 1963
- The Intensity of Infrared Absorption BandsPhysical Review B, 1932