A comment on a theory of electron affinities
✍ Scribed by George D. Purvis; Ynge Öhrn
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 336 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Simons and Smith have alculated electron affiities znd ionization poter?tizls through third order in the elec;ronic interaction by invokhg th: equations of motion method. An alternative analysis of the order is offered here by espanding the decominztoi in their :,>seudoeigenvalue eqation to generate a Raylei~l-Schradrn_eer-!ike perturbation expansion. It is shown
📜 SIMILAR VOLUMES
## Abstract A method for calculating the vertical ionization potentials and electron affinities according to their fundamental definition as differences between energies of the singlet ground and doublet ionized states is developed for cyclic hydrocarbons. The method adopts a new approach based on
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