Coupled pair functional, multiconfigurational second-order perturbation theory, and multireference CI methods have been applied in a calculation of the electron affinity of the oxygen molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the o
Reinvestigation of the electron affinities of O2 and NO
β Scribed by Michael J. Travers; Daniel C. Cowles; G.Barney Ellison
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 422 KB
- Volume
- 164
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
The electron affinities of the Ianthanides (La through Lu) are estimated by considering the energy variations associated with changes in the 4f orbital population. The ground-state electron affmities are all predicted to be within therange +O.S eV to -0.3 eV.
The electron dftities of rhe actinides (AC through Lr) are estimated by considering the energy variations associated with changes in the Sf orbital population. The ground-state electron affinities arc all predicted to be within the range +I.0 IO -0.3 ev.
The binding energies of water and methanol to NO: have been measured 10 be 14.8 k 2.3 and 19.2 ? 2.3 kcal/mol, respectively, using energy-resolved collision-induced dissociation of H#-NO: and CH,O( H )-NO: in a flowing afterglow triple quadrupole apparatus. These values are used with literature ther