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Volumn 116, Issue 26, 2012, Pages 7089-7097

New reaction model for O-O bond formation and O 2 evolution catalyzed by dinuclear manganese complex

Author keywords

[No Author keywords available]

Indexed keywords

3D ELECTRON; BOND FORMATION; COUNTERIONS; DINUCLEAR MANGANESE COMPLEX; NEW MECHANISMS; PROTON COUPLED ELECTRON TRANSFERS; PROTONATED; REACTION BARRIERS; REACTION CATALYZED; REACTION MODEL; SPIN MOMENTS; STRUCTURE OPTIMIZATION; WATER LIGANDS;

EID: 84863610018     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp300174n     Document Type: Article
Times cited : (16)

References (48)
  • 23
    • 21344458504 scopus 로고    scopus 로고
    • Prigogine, I. Rice, S. A. Wiley-Interscience: New York
    • We assessed the optimization with a small basis set based on the energy differences between the equilibrium structures. The optimization with (LanL2TZf+6-311+G(d,p)) changes the energy differences by only about 1.0-3.0 kcal/mol compared to those with (LanL2DZ+6-31G(d)). The sufficiency of the optimization with a small basis set has also been pointed out in an early theoretical study: Siegbahn, P. E. M. In New Methods in Computational Quantum Mechanics, Adcances in Chemical Physics; Prigogine, I.; Rice, S. A., Eds.; Wiley-Interscience: New York, 1996; Vol. XCIII, pp 333-387.
    • (1996) New Methods in Computational Quantum Mechanics, Adcances in Chemical Physics , vol.93 , pp. 333-387
    • Siegbahn, P.E.M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.