Accurate electron affinities of several diatomic and triatomic molecules
β Scribed by Juan J. Novoa; Fernando Mota
- Book ID
- 103023710
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 277 KB
- Volume
- 123
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
The electron affinity of several diatomic and triatomic molecules is computed with an error of less than 0.1 eV usmg the second-order Msller-Plesset method and a 6-311+ G(2d,2p) basis set. The importance of the zero-point energy correction is tested and a comparison with the results obtained with other basks sets is made.
π SIMILAR VOLUMES
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,