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An ab initio study of the electron affinity of O2

✍ Scribed by Remedios González-Luque; Manuela Merchán; Markus P. Fülscher; Björn O. Roos

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
902 KB
Volume
204
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 one-electron basis and the multireference CI wavefunction. The best calculated value, 0.39 eV, is 0.06 eV smaller than the recent experimental value 0.45+ 0.01 eV.

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