Computation of the Hardness and the Problem of Negative Electron Affinities in Density Functional Theory
โ Scribed by Tozer, David J.; De Proft, Frank
- Book ID
- 120363623
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 74 KB
- Volume
- 109
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The ability of approximate Density Functional Theory to calculate molecular electron affinities has been probed by a series of calculations on the hydrides CH,,, NH2, OH, and HC, as well as the multibonded species CN, BO, N1, OCN, and NO,. The simple Hartree-Fock Slater scheme lacks dynamic correlat
An extensive computational study of the meal electron affinity was performed using the ลฝ . ab initio and density functional theory DFT methods. HF, MP2, MP3, MP4, QCISD, and ลฝ . QCISD T was used as computational methods, while the hybrid, local, and nonlocal DFT methods with the LYP, P86, PW91, and