QUANTUM MECHANICAL ASPECTS OF O//2 REDUCTION BY TRANSITION METAL MACROCYCLES.

C. Fierro, Daniel Alberto Scherson, B. A. Anderson, E. Yeager

研究成果: Conference article

抄録

A number of theoretical calculations have been reported aimed at gaining a better understanding of the interactions of O//2 with a variety of transition metal macrocycles. The molecular orbital method used in this investigation known as the atom superposition electron delocalization molecular orbital theory has been successfully applied to calculating structures and energy surfaces with relevance to catalysis and electrochemistry. The atomic parameters used in the present calculations are taken from earlier studies. In this work reported here, model structures are employed and no structure optimizations are performed.

元の言語English
ページ(範囲)562-563
ページ数2
ジャーナルElectrochemical Society Extended Abstracts
84-1
出版物ステータスPublished - 1984 12 1
外部発表Yes

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Transition metals
Molecular orbitals
Electrochemistry
Model structures
Interfacial energy
Surface structure
Catalysis
Atoms
Electrons

ASJC Scopus subject areas

  • Engineering(all)

これを引用

Fierro, C., Scherson, D. A., Anderson, B. A., & Yeager, E. (1984). QUANTUM MECHANICAL ASPECTS OF O//2 REDUCTION BY TRANSITION METAL MACROCYCLES. Electrochemical Society Extended Abstracts, 84-1, 562-563.

QUANTUM MECHANICAL ASPECTS OF O//2 REDUCTION BY TRANSITION METAL MACROCYCLES. / Fierro, C.; Scherson, Daniel Alberto; Anderson, B. A.; Yeager, E.

:: Electrochemical Society Extended Abstracts, 巻 84-1, 01.12.1984, p. 562-563.

研究成果: Conference article

Fierro, C, Scherson, DA, Anderson, BA & Yeager, E 1984, 'QUANTUM MECHANICAL ASPECTS OF O//2 REDUCTION BY TRANSITION METAL MACROCYCLES.', Electrochemical Society Extended Abstracts, 巻. 84-1, pp. 562-563.
Fierro, C. ; Scherson, Daniel Alberto ; Anderson, B. A. ; Yeager, E. / QUANTUM MECHANICAL ASPECTS OF O//2 REDUCTION BY TRANSITION METAL MACROCYCLES. :: Electrochemical Society Extended Abstracts. 1984 ; 巻 84-1. pp. 562-563.
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