A comparative study of the interactions of NO and CO with LaCrO3
✍ Scribed by A.M.O. Oliván; M.A. Peña; L.González Tejuca; J.M.D. Tascón
- Publisher
- Elsevier Science
- Year
- 1988
- Weight
- 610 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0304-5102
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Ab initio SCF caktitions have been performed to invest&&e the structural and electronic features ot the mxerations of H\* and fi\* with the oxygen bases HzCO and OH-. The data indicate that the a--H interactions aTe prima.riIy covrdent while the Li-0 interactions are primxify eIectrostatic, although
Minimum-energy structures of O , CO, and NO iron᎐porphyrin FeP 2 complexes, computed with the Car᎐Parrinello molecular dynamics, agree well with the available experimental data for synthetic heme models. The diatomic molecule induces a ˚Ž . 0.3᎐0.4 A displacement of the Fe atom out of the porphyrin