Electron affinities of the alkali dimers: Na2, K2, and Rb2
- 15 August 1983
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 79 (4) , 1859-1865
- https://doi.org/10.1063/1.445962
Abstract
Ab initio calculations on the ground states of the alkali dimers, Na2, K2, and Rb2, and their anions are reported. The calculations employ large Gaussian basis sets and account for nearly all of the valence correlation energy. The calculated atomic electron affinities are within 0.02 eV of experiment and the calculated adiabatic electron affinities for Na2, K2, and Rb2 are, respectively, 0.470, 0.512, and 0.513 eV.Keywords
This publication has 18 references indexed in Scilit:
- Theoretical study of the litium dimer and its anionChemical Physics Letters, 1983
- All electron GVB/CI potential curves for the X1Σ+g state of Cs2Chemical Physics Letters, 1982
- Theoretical Determination of the X1Σ+g potential of Cs2 using relativistic effective core potentialsChemical Physics Letters, 1982
- High resolution spectroscopy in supersonic nozzle beams: The Rb2 B 1ΠuX 1Σ+g band systemChemical Physics, 1980
- Ab initio SCF polarisabilities and electron-molecule adiabatic polarisation potentials. II. Li2Journal of Physics B: Atomic and Molecular Physics, 1979
- Electronic structure of the sodium trimerMolecular Physics, 1978
- Finite perturbation calculation for the static dipole polarizabilities of the atoms Na through CaPhysical Review A, 1976
- Pseudopotential calculations for Na2+, Na and Na2−Chemical Physics Letters, 1976
- Measurements of electric dipole polarizabilities of the alkali-metal atoms and the metastable noble-gas atomsPhysical Review A, 1974
- General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluationThe Journal of Chemical Physics, 1973