On the computation of molecular electronic affinities
โ Scribed by Juan J. Novoa; Fernando Mota; Ana C. Ramirez
- Book ID
- 104792268
- Publisher
- Springer
- Year
- 1987
- Tongue
- English
- Weight
- 416 KB
- Volume
- 72
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The performance of a variety of levels of theory in evaluating molecular electron affinities (EAs) has been systematically examined. Calculations have been carried out for six different basis sets and for nine theoretical procedures including unrestricted (UHF) and restricted (RHF) Hartree-Fock theo
Rccenrd 17 Oxobcr 1980 4n approwmate electron propngaror method for prcdlcrne calcukirwns of molccuiar electron ctffuntles IS proposed The self-encrgi 3ccounts for rehiatlon effects to all orders .Addltlon;ll correhtlon effects are treated usmg a diagonal approxunatlon \\lth shdted denommators Apphu
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