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Volumn 124, Issue 18, 2006, Pages

Energetics of the manganese oxide cluster cations MnNO + (N=2-5): Role of oxygen in the binding of manganese atoms

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHEMICAL REACTIONS; DISSOCIATION; ELECTRON ENERGY LEVELS; OXYGEN; PHOTONIC PROPULSION; PHOTONS; POSITIVE IONS;

EID: 34547649000     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2196035     Document Type: Article
Times cited : (5)

References (18)
  • 1
    • 33646711959 scopus 로고
    • C. E. Moore, Atomic Energy Levels, Natl. Bur. Stand. (U.S.) Circ. No. 467 (U.S. GPO, Washington, D.C., 1952), Vol. II.
    • (1952) Atomic Energy Levels , vol.2
    • Moore, C.E.1
  • 5
    • 33646672698 scopus 로고
    • C. E. Moore, Atomic Energy Levels, Natl. Bur. Stand. (U.S.) Circ. No. 467 (U.S. GPO, Washington, D.C., 1958), Vol. III.
    • (1958) Atomic Energy Levels , vol.3
    • Moore, C.E.1
  • 12
    • 4243553426 scopus 로고
    • 1050-2947 10.1103/PhysRevA.38.3098
    • The bond-dissociation energy D0 (Mn+ MnO) of Mn2 O+ was calculated by DFT at a generalized-gradient-approximation level using the Amsterdam density functional software package (ADF 2.3.0, Theoretical Chemistry, Vrije Universiteit, Amsterdam, 1997). The triple-zeta basis set with diffuse and polarization functions was employed on both Mn and O atoms. The frozen-core approximation was adopted for the Mn 1s-2p orbitals and the O 1s orbital. The exchange and correlation functionals were those of Becke [A. D. Becke, Phys. Rev. A 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988)] and Perdew [J. P. Perdew, Phys. Rev. B 33, 8822 (1986)], respectively. The bond-dissociation energy was obtained as a difference between the atomization energies of Mn2 O+ and MnO.
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 13
    • 5944261746 scopus 로고
    • The bond-dissociation energy D0 (Mn+ MnO) of Mn2 O+ was calculated by DFT at a generalized-gradient-approximation level using the Amsterdam density functional software package (ADF 2.3.0, Theoretical Chemistry, Vrije Universiteit, Amsterdam, 1997). The triple-zeta basis set with diffuse and polarization functions was employed on both Mn and O atoms. The frozen-core approximation was adopted for the Mn 1s-2p orbitals and the O 1s orbital. The exchange and correlation functionals were those of Becke [A. D. Becke, Phys. Rev. A 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988)] and Perdew [J. P. Perdew, Phys. Rev. B 33, 8822 (1986)], respectively. The bond-dissociation energy was obtained as a difference between the atomization energies of Mn2 O+ and MnO.
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 18
    • 0003413463 scopus 로고
    • edited by H.Haberland (Springer-Verlag, Berlin
    • M. F. Jarrold, in Clusters of Atoms and Molecules I, edited by, H. Haberland, (Springer-Verlag, Berlin, 1995), p. 315.
    • (1995) Clusters of Atoms and Molecules i , pp. 315
    • Jarrold, M.F.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.