Accurate calculation of the electron affinities of the group-13 atoms
β Scribed by Ferran Arnau; Fernando Mota; Juan J. Novoa
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 676 KB
- Volume
- 166
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The electron affinity (EA) of the Cu atom IS computed uung large ST0 and CT0 basss sets at several levels of correhfion The best computed value IS 1 00 eV compared with the expenmentalvalue of 1.326 eV Rehtlvlstrc effects shghtlh decresse the EA.
For the Ca, SC, Ti and Y atoms calculations are performed for the ground states of the neutrals and the ground and several lowlying excited states of the negative ions. Overall the computed electron affinities are in good accord with experiment. The calculations show the rapid stabihzation of the 3d
Electron affinities of AH, molecules (A = Li to Cl) are estimated by ab initio molecular orbital theory, using isogyric comparisons with the hydrogen molecule. Results agree with experimental data to within 0.1 eV for first-row and most second-row compounds. Electron affinities are predicted for BH,