A theoretical determination of the electron affinity of methylene
- 15 December 1982
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 77 (12) , 6134-6143
- https://doi.org/10.1063/1.443858
Abstract
Large basis set configuration interaction calculations yield an electron affinity of 0.42 eV for CH2(3B1). Application of an empirical correction, based on the known deficiencies of the basis set and CI method in atomic calculations, suggests that this estimate should be increased to approximately 0.63 eV. This provides futher evidence in favor of a reinterpretation of the photoelectron spectrum work of Zittel et al., which indicated an electron affinity of only 0.210 eV while giving a 3B1–1A1 energy gap of 19.6 kcal/mol.Keywords
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