Ab initio prediction of Mn2+OH2/Mn3+OH2 electron transfer reactivity at electron correlation level
β Scribed by Yuxiang Bu; Xinyu Song; Yi Nie
- Book ID
- 114140938
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 199 KB
- Volume
- 530
- Category
- Article
- ISSN
- 0166-1280
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The electron transfer reactivity of the O q O y system in low-spin 2 2 Ε½ . coupling is studied at the second-order unrestricted MΓΈllerαPlesset full r 6-311 q G\* basis set level by using different transition state structures. The properties and stabilities of the encounter complexes are compared for
The structures, properties, and the electron transfer reactivities of Mn 2+ (H 2 O) 2 /Mn 3+ (H 2 O) 2 have been investigated in this article at the different levels of theory. The geometrical optimizations that have been made at the UMP2(full)/6-311+G \* level for these two species, the binding cha