Accurate theoretical estimates of the electron affinities of AHn molecules by isogyric comparisons. Proton affinities of AHn− anions
✍ Scribed by John A. Pople; Paul von Ragué Schleyer; José Kaneti; Günther W. Spitznagel
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 457 KB
- Volume
- 145
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
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, BH2, AlH and AIH,. BH, is predicted to have a singlet 'A, ground state with the -'B, state lying 0.16 eV higher in energy; the corresponding singlet-triplet difference for AlHc is predicted to be larger, 0.73 eV. Theoretical proton affinities (PA), for the AH; anions are derived from the same data set.